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CHEMDIV-ZINC04789037

 MMsINC code: MMs00955198
Type: Neutral
Formula: C27H29N3O4
SMILES:   O1CCOc2c1cc(cc2)C(NC(=O)C=1c2c(n(c3c2cccc3)C)C(=O)N(C=1)CC(C
)C)C
InChI:   InChI=1/C27H29N3O4/c1-16(2)14-30-15-20(24-19-7-5-6-8-21(19)29(4)25(24)27(30)32)26(31)28-17(3)18-9-10-22-23(13-18)34-12-11-33-22/h5-10,13,15-17H,11-12,14H2,1-4H3,(H,28,31)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.546 g/mol  logS: -5.41444  SlogP: 4.7343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789648  Sterimol/B1: 3.0548  Sterimol/B2: 3.50722  Sterimol/B3: 5.78861
  Sterimol/B4: 10.9134  Sterimol/L: 18.3217 
 
 Surface and Volume Properties
  Accessible surface: 759.287  Positive charged surface: 515.847  Negative charged surface: 238.125  Volume: 442.5
  Hydrophobic surface: 642.712  Hydrophilic surface: 116.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.