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PUBCHEM-ZINC04167823

 MMsINC code: MMs03095570
Type: Ionized
Formula: C14H22N+
SMILES:   [NH2+](Cc1ccccc1C)C1CCCCC1
InChI:   InChI=1/C14H21N/c1-12-7-5-6-8-13(12)11-15-14-9-3-2-4-10-14/h5-8,14-15H,2-4,9-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.337 g/mol  logS: -3.04605  SlogP: 2.65752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785773  Sterimol/B1: 2.15293  Sterimol/B2: 2.99969  Sterimol/B3: 3.59349
  Sterimol/B4: 6.27916  Sterimol/L: 14.3003 
 
 Surface and Volume Properties
  Accessible surface: 453.027  Positive charged surface: 332.065  Negative charged surface: 120.962  Volume: 238.25
  Hydrophobic surface: 432.894  Hydrophilic surface: 20.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03095569
PUBCHEM-ZINC04167823