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ASINEX-ZINC04852966

 MMsINC code: MMs00382697
Type: Neutral
Formula: C20H24N2O3
SMILES:   O(CC)c1cc([N+](=O)[O-])c2NC(C3C(C=CC3)c2c1)C1CCC=CC1
InChI:   InChI=1/C20H24N2O3/c1-2-25-14-11-17-15-9-6-10-16(15)19(13-7-4-3-5-8-13)21-20(17)18(12-14)22(23)24/h3-4,6,9,11-13,15-16,19,21H,2,5,7-8,10H2,1H3/t13-,15-,16+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -4.03055  SlogP: 4.8036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183816  Sterimol/B1: 3.55349  Sterimol/B2: 4.7204  Sterimol/B3: 5.21166
  Sterimol/B4: 5.24665  Sterimol/L: 14.9566 
 
 Surface and Volume Properties
  Accessible surface: 551.954  Positive charged surface: 365.829  Negative charged surface: 186.126  Volume: 323.75
  Hydrophobic surface: 395.134  Hydrophilic surface: 156.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.