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IFLAB-ZINC04496995

 MMsINC code: MMs02054856
Type: Neutral
Formula: C21H24N2O2
SMILES:   O=C1N(CC(NC(=O)CCCc2ccccc2)C1)c1ccc(cc1)C
InChI:   InChI=1/C21H24N2O2/c1-16-10-12-19(13-11-16)23-15-18(14-21(23)25)22-20(24)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-13,18H,5,8-9,14-15H2,1H3,(H,22,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -4.38474  SlogP: 3.23939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475813  Sterimol/B1: 2.33384  Sterimol/B2: 2.78778  Sterimol/B3: 4.88237
  Sterimol/B4: 6.31655  Sterimol/L: 21.3539 
 
 Surface and Volume Properties
  Accessible surface: 651.92  Positive charged surface: 407.325  Negative charged surface: 244.596  Volume: 344.75
  Hydrophobic surface: 576.989  Hydrophilic surface: 74.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.