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PUBCHEM-ZINC04549913

MMsINC code: MMs03132406

Type: Neutral
Formula: C10H15N
SMILES:   N(C(C)c1ccccc1)CC
InChI:   InChI=1/C10H15N/c1-3-11-9(2)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=21.1295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.237 g/mol  logS: -1.7798  SlogP: 2.4526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15062  Sterimol/B1: 2.4881  Sterimol/B2: 2.72509  Sterimol/B3: 4.18065
  Sterimol/B4: 4.94631  Sterimol/L: 12.1533 
 
 Surface and Volume Properties
  Accessible surface: 376.922  Positive charged surface: 247.765  Negative charged surface: 129.157  Volume: 175.125
  Hydrophobic surface: 323.506  Hydrophilic surface: 53.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03132407
PUBCHEM-ZINC04549913