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ACDBLOCKS-ZINC02582599

 MMsINC code: MMs00001009
Type: Tautomer
Formula: C12H18N+
SMILES:   [NH2+]1CCCC1Cc1ccc(cc1)C
InChI:   InChI=1/C12H17N/c1-10-4-6-11(7-5-10)9-12-3-2-8-13-12/h4-7,12-13H,2-3,8-9H2,1H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.283 g/mol  logS: -2.18876  SlogP: 1.26329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115267  Sterimol/B1: 2.68146  Sterimol/B2: 3.20241  Sterimol/B3: 4.03729
  Sterimol/B4: 4.04789  Sterimol/L: 13.3841 
 
 Surface and Volume Properties
  Accessible surface: 418.966  Positive charged surface: 313.09  Negative charged surface: 105.876  Volume: 205.125
  Hydrophobic surface: 380.741  Hydrophilic surface: 38.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Parent related molecule:


MMs00001008
ACDBLOCKS-ZINC02582599