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IBS-ZINC04811316

 MMsINC code: MMs01894965
Type: Neutral
Formula: C25H21N3O3
SMILES:   O1c2c(C3N(N=C(C3)c3ccc(OC)cc3)C13c1c(N(C)C3=O)cccc1)cccc2
InChI:   InChI=1/C25H21N3O3/c1-27-21-9-5-4-8-19(21)25(24(27)29)28-22(18-7-3-6-10-23(18)31-25)15-20(26-28)16-11-13-17(30-2)14-12-16/h3-14,22H,15H2,1-2H3/t22-,25-/m0/s1

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Potential Energy
Epot(MMFF94)=153.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.461 g/mol  logS: -5.67449  SlogP: 4.4751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106783  Sterimol/B1: 2.13533  Sterimol/B2: 2.81702  Sterimol/B3: 6.02153
  Sterimol/B4: 11.0507  Sterimol/L: 17.3813 
 
 Surface and Volume Properties
  Accessible surface: 665.942  Positive charged surface: 426.981  Negative charged surface: 238.962  Volume: 388.5
  Hydrophobic surface: 605.123  Hydrophilic surface: 60.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.