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CHEMBRIDGE-ZINC04703654

 MMsINC code: MMs00778918
Type: Neutral
Formula: C15H23N3O3
SMILES:   O1CCN(CC1)c1cc(NCC(C)(C)C)c([N+](=O)[O-])cc1
InChI:   InChI=1/C15H23N3O3/c1-15(2,3)11-16-13-10-12(4-5-14(13)18(19)20)17-6-8-21-9-7-17/h4-5,10,16H,6-9,11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.367 g/mol  logS: -3.12298  SlogP: 2.8894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644345  Sterimol/B1: 2.22865  Sterimol/B2: 4.11935  Sterimol/B3: 4.92516
  Sterimol/B4: 6.72231  Sterimol/L: 14.6732 
 
 Surface and Volume Properties
  Accessible surface: 529.387  Positive charged surface: 361.16  Negative charged surface: 168.227  Volume: 286.75
  Hydrophobic surface: 379.114  Hydrophilic surface: 150.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.