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NCID-ZINC04934239

 MMsINC code: MMs02417048
Type: Ionized
Formula: C36H44N6O2+2
SMILES:   O=C(Nc1ccc(cc1)-c1ccccc1)NCCC[NH+]1CC[NH+](CC1)CCCNC(=O)Nc1c
cc(cc1)-c1ccccc1
InChI:   InChI=1/C36H42N6O2/c43-35(39-33-17-13-31(14-18-33)29-9-3-1-4-10-29)37-21-7-23-41-25-27-42(28-26-41)24-8-22-38-36(44)40-34-19-15-32(16-20-34)30-11-5-2-6-12-30/h1-6,9-20H,7-8,21-28H2,(H2,37,39,43)(H2,38,40,44)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 592.788 g/mol  logS: -8.41798  SlogP: 3.5274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636537  Sterimol/B1: 2.34159  Sterimol/B2: 3.86012  Sterimol/B3: 7.14919
  Sterimol/B4: 12.7318  Sterimol/L: 29.136 
 
 Surface and Volume Properties
  Accessible surface: 1069.22  Positive charged surface: 737.492  Negative charged surface: 322.237  Volume: 617.5
  Hydrophobic surface: 892.526  Hydrophilic surface: 176.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02417047
NCID-ZINC04934239