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IFLAB-ZINC04373491

 MMsINC code: MMs02048992
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1855 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: 0.100006  Sterimol/B1: 3.60952  Sterimol/B2: 4.83072  Sterimol/B3: 6.15682
  Sterimol/B4: 6.69918  Sterimol/L: 19.0036 
 
 Surface and Volume Properties
  Accessible surface: 724.661  Positive charged surface: 449.658  Negative charged surface: 275.003  Volume: 407.5
  Hydrophobic surface: 635.18  Hydrophilic surface: 89.481
 
 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.