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IBS-ZINC05341723

 MMsINC code: MMs01940067
Type: Neutral
Formula: C25H23N3O2
SMILES:   O=C/1N(N=C(C)\C\1=C/1\c2cc(cc3c2N(C\1=O)C(C=C3C)(C)C)C)c1ccc
cc1
InChI:   InChI=1/C25H23N3O2/c1-14-11-18-15(2)13-25(4,5)27-22(18)19(12-14)21(23(27)29)20-16(3)26-28(24(20)30)17-9-7-6-8-10-17/h6-13H,1-5H3/b21-20-

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Potential Energy
Epot(MMFF94)=165.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -6.80002  SlogP: 4.71342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332638  Sterimol/B1: 1.969  Sterimol/B2: 2.92507  Sterimol/B3: 4.27957
  Sterimol/B4: 9.71371  Sterimol/L: 18.3231 
 
 Surface and Volume Properties
  Accessible surface: 650.833  Positive charged surface: 389.876  Negative charged surface: 260.958  Volume: 386.25
  Hydrophobic surface: 545.164  Hydrophilic surface: 105.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.