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CHEMBLOCK-ZINC04104325

 MMsINC code: MMs00542287
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+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.256 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: 0.0593835  Sterimol/B1: 2.84207  Sterimol/B2: 3.87314  Sterimol/B3: 4.77722
  Sterimol/B4: 6.28772  Sterimol/L: 14.4472 
 
 Surface and Volume Properties
  Accessible surface: 545.008  Positive charged surface: 337.947  Negative charged surface: 207.061  Volume: 281.625
  Hydrophobic surface: 362.05  Hydrophilic surface: 182.958
 
 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.