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NCID-ZINC05179308

 MMsINC code: MMs02445722
Type: Tautomer
Formula: C14H25N
SMILES:   NC1CCC(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/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)=59.6934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.361 g/mol  logS: -4.67072  SlogP: 3.3302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141773  Sterimol/B1: 2.39801  Sterimol/B2: 3.44385  Sterimol/B3: 3.67515
  Sterimol/B4: 5.1372  Sterimol/L: 12.4468 
 
 Surface and Volume Properties
  Accessible surface: 433.769  Positive charged surface: 346.88  Negative charged surface: 86.8889  Volume: 233.5
  Hydrophobic surface: 387.572  Hydrophilic surface: 46.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs02445721
NCID-ZINC05179308