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CHEMBLOCK-ZINC04104326

 MMsINC code: MMs00542288
Type: Neutral
Formula: C15H21N3O3
SMILES:   O1C(CN(CC1C)c1cc(NC2CC2)c([N+](=O)[O-])cc1)C
InChI:   InChI=1/C15H21N3O3/c1-10-8-17(9-11(2)21-10)13-5-6-15(18(19)20)14(7-13)16-12-3-4-12/h5-7,10-12,16H,3-4,8-9H2,1-2H3/t10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.351 g/mol  logS: -3.39726  SlogP: 2.7827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101622  Sterimol/B1: 2.11118  Sterimol/B2: 5.17588  Sterimol/B3: 5.32791
  Sterimol/B4: 5.55751  Sterimol/L: 13.1362 
 
 Surface and Volume Properties
  Accessible surface: 532.427  Positive charged surface: 329.741  Negative charged surface: 202.686  Volume: 282.5
  Hydrophobic surface: 350.222  Hydrophilic surface: 182.205
 
 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.