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PUBCHEM-ZINC02027683

 MMsINC code: MMs02857957
Type: Ionized
Formula: C12H20N+
SMILES:   [NH2+](C(C)c1ccccc1)C(CC)C
InChI:   InChI=1/C12H19N/c1-4-10(2)13-11(3)12-8-6-5-7-9-12/h5-11,13H,4H2,1-3H3/p+1/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.299 g/mol  logS: -2.28439  SlogP: 2.205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187061  Sterimol/B1: 2.2329  Sterimol/B2: 3.0624  Sterimol/B3: 4.1953
  Sterimol/B4: 7.10816  Sterimol/L: 11.7524 
 
 Surface and Volume Properties
  Accessible surface: 425.442  Positive charged surface: 291.005  Negative charged surface: 134.436  Volume: 215
  Hydrophobic surface: 361.169  Hydrophilic surface: 64.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02857956
PUBCHEM-ZINC02027683