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NCID-ZINC02042823

MMsINC code: MMs02379303

Type: Neutral
Formula: C17H17NO
SMILES:   O=CNCC1CC1(c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H17NO/c19-13-18-12-16-11-17(16,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,13,16H,11-12H2,(H,18,19)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.1503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.329 g/mol  logS: -3.43272  SlogP: 2.7386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159483  Sterimol/B1: 2.46903  Sterimol/B2: 3.26526  Sterimol/B3: 4.20073
  Sterimol/B4: 8.4497  Sterimol/L: 13.3161 
 
 Surface and Volume Properties
  Accessible surface: 487.189  Positive charged surface: 294.722  Negative charged surface: 192.467  Volume: 264.5
  Hydrophobic surface: 378.386  Hydrophilic surface: 108.803
 
 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: no related molecules available.