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SPECS-ZINC00694468

 MMsINC code: MMs03933818
Type: Ionized
Formula: C38H34N5O2+
SMILES:   O=C(N1CC[NH+](CC1)CCNC(=O)c1cc(nc2c1cccc2)-c1ccccc1)c1cc(nc2
c1cccc2)-c1ccccc1
InChI:   InChI=1/C38H33N5O2/c44-37(31-25-35(27-11-3-1-4-12-27)40-33-17-9-7-15-29(31)33)39-19-20-42-21-23-43(24-22-42)38(45)32-26-36(28-13-5-2-6-14-28)41-34-18-10-8-16-30(32)34/h1-18,25-26H,19-24H2,(H,39,44)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 592.723 g/mol  logS: -9.35527  SlogP: 4.8877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612098  Sterimol/B1: 3.55987  Sterimol/B2: 4.38894  Sterimol/B3: 5.80397
  Sterimol/B4: 10.4217  Sterimol/L: 24.7483 
 
 Surface and Volume Properties
  Accessible surface: 982.474  Positive charged surface: 585.903  Negative charged surface: 380.046  Volume: 589.75
  Hydrophobic surface: 856.316  Hydrophilic surface: 126.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs03933817
SPECS-ZINC00694468