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NCID-ZINC06003465

 MMsINC code: MMs02514939
Type: Ionized
Formula: C32H31N8O2+
SMILES:   O=C(NCCNCC[NH2+]CCNC(=O)c1c2nc3c(nc2ccc1)cccc3)c1c2nc3c(nc2c
cc1)cccc3
InChI:   InChI=1/C32H30N8O2/c41-31(21-7-5-13-27-29(21)39-25-11-3-1-9-23(25)37-27)35-19-17-33-15-16-34-18-20-36-32(42)22-8-6-14-28-30(22)40-26-12-4-2-10-24(26)38-28/h1-14,33-34H,15-20H2,(H,35,41)(H,36,42)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 559.654 g/mol  logS: -5.21033  SlogP: 2.1922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159984  Sterimol/B1: 2.56626  Sterimol/B2: 2.95867  Sterimol/B3: 4.16558
  Sterimol/B4: 9.30421  Sterimol/L: 26.7435 
 
 Surface and Volume Properties
  Accessible surface: 941.622  Positive charged surface: 618.325  Negative charged surface: 323.296  Volume: 535.5
  Hydrophobic surface: 729.214  Hydrophilic surface: 212.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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:


MMs02514938
NCID-ZINC06003465