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PUBCHEM-ZINC02880486

 MMsINC code: MMs02952162
Type: Neutral
Formula: C16H21N3O3
SMILES:   O(CCCCCc1c(n[nH]c1C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H21N3O3/c1-12-16(13(2)18-17-12)6-4-3-5-11-22-15-9-7-14(8-10-15)19(20)21/h7-10H,3-6,11H2,1-2H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=65.4311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.362 g/mol  logS: -4.03644  SlogP: 3.72651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480652  Sterimol/B1: 2.12821  Sterimol/B2: 3.44625  Sterimol/B3: 4.32779
  Sterimol/B4: 7.20788  Sterimol/L: 19.2517 
 
 Surface and Volume Properties
  Accessible surface: 582.959  Positive charged surface: 349.377  Negative charged surface: 233.583  Volume: 295.75
  Hydrophobic surface: 430.239  Hydrophilic surface: 152.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.