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IFLAB-ZINC04373494

 MMsINC code: MMs02048994
Type: Neutral
Formula: C25H25N3O3
SMILES:   O(C)c1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1
InChI:   InChI=1/C25H25N3O3/c1-31-22-14-12-21(13-15-22)28-17-20(16-23(28)29)26-25(30)27-24(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,20,24H,16-17H2,1H3,(H2,26,27,30)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -5.11171  SlogP: 3.9848  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.03809  Sterimol/B1: 3.79986  Sterimol/B2: 3.93717  Sterimol/B3: 5.25797
  Sterimol/B4: 6.26557  Sterimol/L: 20.9821 
 
 Surface and Volume Properties
  Accessible surface: 729.186  Positive charged surface: 453.638  Negative charged surface: 275.548  Volume: 406.875
  Hydrophobic surface: 635.894  Hydrophilic surface: 93.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.