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CHEMDIV-ZINC04788390

 MMsINC code: MMs00954948
Type: Neutral
Formula: C25H27N3O3
SMILES:   O(CC)c1ccc(NC(=O)C=2c3c(n(c4c3cccc4)C)C(=O)N(C=2)CC(C)C)cc1
InChI:   InChI=1/C25H27N3O3/c1-5-31-18-12-10-17(11-13-18)26-24(29)20-15-28(14-16(2)3)25(30)23-22(20)19-8-6-7-9-21(19)27(23)4/h6-13,15-16H,5,14H2,1-4H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -5.27118  SlogP: 5.0276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269699  Sterimol/B1: 3.21652  Sterimol/B2: 3.40026  Sterimol/B3: 6.1985
  Sterimol/B4: 8.26311  Sterimol/L: 18.2002 
 
 Surface and Volume Properties
  Accessible surface: 711.334  Positive charged surface: 466.098  Negative charged surface: 240.081  Volume: 412.75
  Hydrophobic surface: 584.586  Hydrophilic surface: 126.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.