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IBS-ZINC04827939

 MMsINC code: MMs01899232
Type: Ionized
Formula: C18H25N2O3+
SMILES:   OC(C[NH2+]C12CC3CC(C1)CC(C2)C3)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H24N2O3/c21-17(15-1-3-16(4-2-15)20(22)23)11-19-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14,17,19,21H,5-11H2/p+1/t12-,13+,14-,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.409 g/mol  logS: -4.51516  SlogP: 2.2559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956063  Sterimol/B1: 2.53253  Sterimol/B2: 3.70668  Sterimol/B3: 4.22358
  Sterimol/B4: 5.44614  Sterimol/L: 16.7817 
 
 Surface and Volume Properties
  Accessible surface: 549.311  Positive charged surface: 365.212  Negative charged surface: 184.099  Volume: 311.5
  Hydrophobic surface: 417.019  Hydrophilic surface: 132.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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MMs01899231
IBS-ZINC04827939