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NANOSIN-ZINC04661425

 MMsINC code: MMs02209100
Type: Neutral
Formula: C14H21N
SMILES:   N#CCC12CC3(CC(C1)(CC(C2)C3)C)C
InChI:   InChI=1/C14H21N/c1-12-5-11-6-13(2,8-12)10-14(7-11,9-12)3-4-15/h11H,3,5-10H2,1-2H3/t11-,12+,13-,14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.329 g/mol  logS: -5.53834  SlogP: 3.89668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.482053  Sterimol/B1: 2.02032  Sterimol/B2: 2.63603  Sterimol/B3: 5.11158
  Sterimol/B4: 6.90504  Sterimol/L: 11.4322 
 
 Surface and Volume Properties
  Accessible surface: 400.964  Positive charged surface: 291.467  Negative charged surface: 109.497  Volume: 223.5
  Hydrophobic surface: 296.163  Hydrophilic surface: 104.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.