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NANOSIN-ZINC01512200

 MMsINC code: MMs02197241
Type: Neutral
Formula: C20H27N3O3
SMILES:   O=C(N(C)C)NCC12CC3(CC(C1)CC(C3)C2)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C20H27N3O3/c1-22(2)18(24)21-13-19-8-14-7-15(9-19)11-20(10-14,12-19)16-3-5-17(6-4-16)23(25)26/h3-6,14-15H,7-13H2,1-2H3,(H,21,24)/t14-,15+,19+,20-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -5.50845  SlogP: 3.704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060753  Sterimol/B1: 3.11232  Sterimol/B2: 3.62392  Sterimol/B3: 3.62575
  Sterimol/B4: 6.81426  Sterimol/L: 18.7819 
 
 Surface and Volume Properties
  Accessible surface: 592.2  Positive charged surface: 404.852  Negative charged surface: 187.347  Volume: 345.75
  Hydrophobic surface: 474.208  Hydrophilic surface: 117.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.