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CHEMBLOCK-ZINC00094212

 MMsINC code: MMs00496930
Type: Ionized
Formula: C14H21N2O+
SMILES:   O(C)c1cc2c([nH]cc2CC[NH2+]C(C)C)cc1
InChI:   InChI=1/C14H20N2O/c1-10(2)15-7-6-11-9-16-14-5-4-12(17-3)8-13(11)14/h4-5,8-10,15-16H,6-7H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.335 g/mol  logS: -2.15716  SlogP: 1.69077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534626  Sterimol/B1: 2.14144  Sterimol/B2: 3.46092  Sterimol/B3: 4.25756
  Sterimol/B4: 7.08487  Sterimol/L: 14.7568 
 
 Surface and Volume Properties
  Accessible surface: 507.343  Positive charged surface: 379.738  Negative charged surface: 122.982  Volume: 252.25
  Hydrophobic surface: 387.182  Hydrophilic surface: 120.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00496929
CHEMBLOCK-ZINC00094212