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NCID-ZINC04366118

 MMsINC code: MMs02384196
Type: Neutral
Formula: C14H19N
SMILES:   N1C2C(c3c1cccc3)C(CC(C2)C)C
InChI:   InChI=1/C14H19N/c1-9-7-10(2)14-11-5-3-4-6-12(11)15-13(14)8-9/h3-6,9-10,13-15H,7-8H2,1-2H3/t9-,10+,13+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.313 g/mol  logS: -3.53958  SlogP: 3.6303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118858  Sterimol/B1: 2.4238  Sterimol/B2: 3.54472  Sterimol/B3: 4.22774
  Sterimol/B4: 5.53887  Sterimol/L: 12.2336 
 
 Surface and Volume Properties
  Accessible surface: 416.342  Positive charged surface: 293.761  Negative charged surface: 122.582  Volume: 221.125
  Hydrophobic surface: 355.24  Hydrophilic surface: 61.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.