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IFLAB-ZINC05154058

 MMsINC code: MMs02075762
Type: Neutral
Formula: C23H26N2O2
SMILES:   O=C1N2CCCc3cc(NC(=O)c4ccc(cc4)C(C)(C)C)cc(CC1)c23
InChI:   InChI=1/C23H26N2O2/c1-23(2,3)18-9-6-15(7-10-18)22(27)24-19-13-16-5-4-12-25-20(26)11-8-17(14-19)21(16)25/h6-7,9-10,13-14H,4-5,8,11-12H2,1-3H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.473 g/mol  logS: -5.92198  SlogP: 4.46174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293042  Sterimol/B1: 2.52009  Sterimol/B2: 3.84166  Sterimol/B3: 4.17937
  Sterimol/B4: 5.87433  Sterimol/L: 18.7386 
 
 Surface and Volume Properties
  Accessible surface: 632.24  Positive charged surface: 421.995  Negative charged surface: 210.245  Volume: 363.625
  Hydrophobic surface: 507.31  Hydrophilic surface: 124.93
 
 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.