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NCID-ZINC01664763

 MMsINC code: MMs02300948
Type: Neutral
Formula: C16H17NO
SMILES:   Oc1c2NCCCc2c(cc1)Cc1ccccc1
InChI:   InChI=1/C16H17NO/c18-15-9-8-13(11-12-5-2-1-3-6-12)14-7-4-10-17-16(14)15/h1-3,5-6,8-9,17-18H,4,7,10-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.318 g/mol  logS: -3.32141  SlogP: 3.34104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169727  Sterimol/B1: 2.19938  Sterimol/B2: 4.06353  Sterimol/B3: 4.96185
  Sterimol/B4: 5.98544  Sterimol/L: 11.7106 
 
 Surface and Volume Properties
  Accessible surface: 460.311  Positive charged surface: 311.145  Negative charged surface: 149.166  Volume: 245.75
  Hydrophobic surface: 378.798  Hydrophilic surface: 81.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.