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PUBCHEM-ZINC06385005

 MMsINC code: MMs03699278
Type: Ionized
Formula: C17H30N+
SMILES:   [NH+]1(CCCCC1C12CC3CC(C1)CC(C2)C3)CC
InChI:   InChI=1/C17H29N/c1-2-18-6-4-3-5-16(18)17-10-13-7-14(11-17)9-15(8-13)12-17/h13-16H,2-12H2,1H3/p+1/t13-,14+,15-,16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.434 g/mol  logS: -4.26312  SlogP: 2.6601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182687  Sterimol/B1: 2.5046  Sterimol/B2: 3.71888  Sterimol/B3: 3.97647
  Sterimol/B4: 7.69001  Sterimol/L: 12.2694 
 
 Surface and Volume Properties
  Accessible surface: 468.328  Positive charged surface: 398.03  Negative charged surface: 70.2978  Volume: 280.625
  Hydrophobic surface: 438.131  Hydrophilic surface: 30.197
 
 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:


MMs03699277
PUBCHEM-ZINC06385005