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IFLAB-ZINC05154062

MMsINC code: MMs02075766

Type: Neutral
Formula: C20H20N2O2
SMILES:   O=C1N2CCCc3cc(NC(=O)c4ccc(cc4)C)cc(CC1)c23
InChI:   InChI=1/C20H20N2O2/c1-13-4-6-14(7-5-13)20(24)21-17-11-15-3-2-10-22-18(23)9-8-16(12-17)19(15)22/h4-7,11-12H,2-3,8-10H2,1H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.1326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.392 g/mol  logS: -4.37632  SlogP: 3.47266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254859  Sterimol/B1: 3.11276  Sterimol/B2: 3.33606  Sterimol/B3: 4.49926
  Sterimol/B4: 5.24118  Sterimol/L: 17.4979 
 
 Surface and Volume Properties
  Accessible surface: 574.189  Positive charged surface: 369.551  Negative charged surface: 204.637  Volume: 312.5
  Hydrophobic surface: 498.908  Hydrophilic surface: 75.281
 
 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: no related molecules available.