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ANALYTICONDISCOVERY-ZINC08297762

 MMsINC code: MMs00039968
Type: Neutral
Formula: C27H25N3O5
SMILES:   O(C)c1ccc(cc1)-c1cc2c(NC(=O)C3N(CC(NC(=O)c4ccc(OC)cc4)C3)C2=
O)cc1
InChI:   InChI=1/C27H25N3O5/c1-34-20-8-3-16(4-9-20)18-7-12-23-22(13-18)27(33)30-15-19(14-24(30)26(32)29-23)28-25(31)17-5-10-21(35-2)11-6-17/h3-13,19,24H,14-15H2,1-2H3,(H,28,31)(H,29,32)/t19-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.513 g/mol  logS: -6.59417  SlogP: 3.336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013666  Sterimol/B1: 1.969  Sterimol/B2: 3.29626  Sterimol/B3: 3.706
  Sterimol/B4: 8.96143  Sterimol/L: 24.8498 
 
 Surface and Volume Properties
  Accessible surface: 767.592  Positive charged surface: 485.858  Negative charged surface: 270.643  Volume: 437
  Hydrophobic surface: 616.721  Hydrophilic surface: 150.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.