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NCID-ZINC05179308

 MMsINC code: MMs02445721
Type: Neutral
Formula: C14H26N+
SMILES:   [NH3+]C1CCC(CC1)CC1C2CC(C1)CC2
InChI:   InChI=1/C14H25N/c15-14-5-2-10(3-6-14)7-13-9-11-1-4-12(13)8-11/h10-14H,1-9,15H2/p+1/t10-,11-,12+,13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.369 g/mol  logS: -4.64633  SlogP: 2.6134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139277  Sterimol/B1: 2.60672  Sterimol/B2: 3.52433  Sterimol/B3: 3.74152
  Sterimol/B4: 4.91899  Sterimol/L: 12.8025 
 
 Surface and Volume Properties
  Accessible surface: 446.657  Positive charged surface: 379.464  Negative charged surface: 67.1928  Volume: 242
  Hydrophobic surface: 388.248  Hydrophilic surface: 58.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules


MMs02445722
NCID-ZINC05179308