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IBS-ZINC05451703

 MMsINC code: MMs01948452
Type: Neutral
Formula: C22H21N3O3
SMILES:   O(Cc1ccc(cc1)C)c1ccc(cc1)C1C2=C(NC(=O)C1)N=C(NC2=O)C
InChI:   InChI=1/C22H21N3O3/c1-13-3-5-15(6-4-13)12-28-17-9-7-16(8-10-17)18-11-19(26)25-21-20(18)22(27)24-14(2)23-21/h3-10,18H,11-12H2,1-2H3,(H2,23,24,25,26,27)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=55.5499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -5.23777  SlogP: 3.20372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687579  Sterimol/B1: 4.28002  Sterimol/B2: 4.40929  Sterimol/B3: 4.55647
  Sterimol/B4: 5.82659  Sterimol/L: 19.1541 
 
 Surface and Volume Properties
  Accessible surface: 652.747  Positive charged surface: 391.763  Negative charged surface: 260.984  Volume: 354.125
  Hydrophobic surface: 488.783  Hydrophilic surface: 163.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.