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ASINEX-ZINC04852964

 MMsINC code: MMs00382696
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)=245.772 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: 0.1367  Sterimol/B1: 3.23651  Sterimol/B2: 5.17657  Sterimol/B3: 5.51168
  Sterimol/B4: 5.63526  Sterimol/L: 15.2671 
 
 Surface and Volume Properties
  Accessible surface: 566.759  Positive charged surface: 351.44  Negative charged surface: 215.319  Volume: 326.5
  Hydrophobic surface: 392.922  Hydrophilic surface: 173.837
 
 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.