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NCID-ZINC06005916

 MMsINC code: MMs02516009
Type: Ionized
Formula: C38H37N6O2+
SMILES:   O=C(NCCNCC[NH2+]CCNC(=O)c1cc(nc2c1cccc2)-c1ccccc1)c1cc(nc2c1
cccc2)-c1ccccc1
InChI:   InChI=1/C38H36N6O2/c45-37(31-25-35(27-11-3-1-4-12-27)43-33-17-9-7-15-29(31)33)41-23-21-39-19-20-40-22-24-42-38(46)32-26-36(28-13-5-2-6-14-28)44-34-18-10-8-16-30(32)34/h1-18,25-26,39-40H,19-24H2,(H,41,45)(H,42,46)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 609.754 g/mol  logS: -8.94841  SlogP: 4.4298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139722  Sterimol/B1: 2.59919  Sterimol/B2: 3.80841  Sterimol/B3: 4.39611
  Sterimol/B4: 11.5891  Sterimol/L: 27.0868 
 
 Surface and Volume Properties
  Accessible surface: 1082.92  Positive charged surface: 670.19  Negative charged surface: 390.925  Volume: 614.625
  Hydrophobic surface: 915.571  Hydrophilic surface: 167.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02516008
NCID-ZINC06005916