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CHEMBLOCK-ZINC04187755

 MMsINC code: MMs00545956
Type: Neutral
Formula: C15H21N3O4
SMILES:   O1CCCC1CNc1cc(N2CCOCC2)ccc1[N+](=O)[O-]
InChI:   InChI=1/C15H21N3O4/c19-18(20)15-4-3-12(17-5-8-21-9-6-17)10-14(15)16-11-13-2-1-7-22-13/h3-4,10,13,16H,1-2,5-9,11H2/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=161.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.35 g/mol  logS: -2.88548  SlogP: 2.0223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450899  Sterimol/B1: 3.3187  Sterimol/B2: 3.45372  Sterimol/B3: 4.68162
  Sterimol/B4: 6.76726  Sterimol/L: 15.6045 
 
 Surface and Volume Properties
  Accessible surface: 545.964  Positive charged surface: 391.862  Negative charged surface: 154.102  Volume: 286.75
  Hydrophobic surface: 428.506  Hydrophilic surface: 117.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.