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PUBCHEM-ZINC05134028

 MMsINC code: MMs03208951
Type: Ionized
Formula: C13H24N+
SMILES:   [NH2+]1C2C(CC3C1CCCC3)CCCC2
InChI:   InChI=1/C13H23N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h10-14H,1-9H2/p+1/t10-,11-,12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.342 g/mol  logS: -2.3751  SlogP: 2.0711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145188  Sterimol/B1: 2.93261  Sterimol/B2: 3.48068  Sterimol/B3: 3.66508
  Sterimol/B4: 4.55133  Sterimol/L: 11.9425 
 
 Surface and Volume Properties
  Accessible surface: 407.938  Positive charged surface: 350.579  Negative charged surface: 57.3594  Volume: 221.375
  Hydrophobic surface: 387.324  Hydrophilic surface: 20.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03208950
PUBCHEM-ZINC05134028