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NCID-ZINC04775902

 MMsINC code: MMs02404469
Type: Neutral
Formula: C12H17N
SMILES:   N1(CC1c1ccccc1)CC(C)C
InChI:   InChI=1/C12H17N/c1-10(2)8-13-9-12(13)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.275 g/mol  logS: -2.13592  SlogP: 2.7948  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0902105  Sterimol/B1: 2.43113  Sterimol/B2: 2.86572  Sterimol/B3: 4.59778
  Sterimol/B4: 4.69247  Sterimol/L: 13.269 
 
 Surface and Volume Properties
  Accessible surface: 415.622  Positive charged surface: 273.049  Negative charged surface: 142.573  Volume: 203.5
  Hydrophobic surface: 374.583  Hydrophilic surface: 41.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02404470
NCID-ZINC04775902