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PUBCHEM-ZINC01996509

 MMsINC code: MMs02839501
Type: Ionized
Formula: C11H20N+
SMILES:   [NH2+](C(CC1CCC=C1)C)CC=C
InChI:   InChI=1/C11H19N/c1-3-8-12-10(2)9-11-6-4-5-7-11/h3-4,6,10-12H,1,5,7-9H2,2H3/p+1/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.1083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.288 g/mol  logS: -1.48003  SlogP: 1.4806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960527  Sterimol/B1: 2.25666  Sterimol/B2: 2.86413  Sterimol/B3: 2.93152
  Sterimol/B4: 7.41407  Sterimol/L: 11.3216 
 
 Surface and Volume Properties
  Accessible surface: 414.728  Positive charged surface: 302.269  Negative charged surface: 112.459  Volume: 203.75
  Hydrophobic surface: 299.763  Hydrophilic surface: 114.965
 
 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:


MMs02839500
PUBCHEM-ZINC01996509