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CHEMDIV-ZINC03665878

 MMsINC code: MMs00916175
Type: Neutral
Formula: C25H25N3O3
SMILES:   OC1(N(c2ccc(cc2)CC)C(=O)Nc2c1cccc2)C(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C25H25N3O3/c1-3-18-12-14-20(15-13-18)28-24(30)27-22-7-5-4-6-21(22)25(28,31)23(29)26-16-19-10-8-17(2)9-11-19/h4-15,31H,3,16H2,1-2H3,(H,26,29)(H,27,30)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -6.52541  SlogP: 4.64889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152148  Sterimol/B1: 3.12953  Sterimol/B2: 4.12837  Sterimol/B3: 5.78634
  Sterimol/B4: 9.25209  Sterimol/L: 15.7155 
 
 Surface and Volume Properties
  Accessible surface: 690.512  Positive charged surface: 408.265  Negative charged surface: 282.247  Volume: 405.375
  Hydrophobic surface: 552.124  Hydrophilic surface: 138.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.