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NCID-ZINC05085950

 MMsINC code: MMs02439131
Type: Neutral
Formula: C27H24N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NCCNC(c1ccccc1)(c1ccccc1)c
1ccccc1
InChI:   InChI=1/C27H24N4O4/c32-30(33)24-16-17-25(26(20-24)31(34)35)28-18-19-29-27(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-17,20,28-29H,18-19H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.513 g/mol  logS: -7.83244  SlogP: 5.8081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187683  Sterimol/B1: 2.51731  Sterimol/B2: 2.80193  Sterimol/B3: 8.74884
  Sterimol/B4: 9.34736  Sterimol/L: 18.8499 
 
 Surface and Volume Properties
  Accessible surface: 737.78  Positive charged surface: 352.803  Negative charged surface: 384.977  Volume: 436.875
  Hydrophobic surface: 567.025  Hydrophilic surface: 170.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.