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NCID-ZINC01686699

MMsINC code: MMs02319553

Type: Neutral
Formula: C15H17NO
SMILES:   O(C(c1ccccc1)c1ccccc1)CCN
InChI:   InChI=1/C15H17NO/c16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12,16H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=59.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.307 g/mol  logS: -2.96034  SlogP: 2.8468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284815  Sterimol/B1: 2.21545  Sterimol/B2: 3.44742  Sterimol/B3: 4.17796
  Sterimol/B4: 9.26346  Sterimol/L: 11.163 
 
 Surface and Volume Properties
  Accessible surface: 481.902  Positive charged surface: 312.674  Negative charged surface: 169.228  Volume: 245.5
  Hydrophobic surface: 417.581  Hydrophilic surface: 64.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02319554
NCID-ZINC01686699