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IBS-ZINC06758357

 MMsINC code: MMs01968782
Type: Neutral
Formula: C25H21N3O3
SMILES:   O(C)c1cc(N2C(=Nc3c(cccc3)C2=O)CC2c3c(N(C)C2=O)cccc3)ccc1
InChI:   InChI=1/C25H21N3O3/c1-27-22-13-6-4-10-18(22)20(24(27)29)15-23-26-21-12-5-3-11-19(21)25(30)28(23)16-8-7-9-17(14-16)31-2/h3-14,20H,15H2,1-2H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=120.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.461 g/mol  logS: -5.79049  SlogP: 4.5359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21085  Sterimol/B1: 2.21355  Sterimol/B2: 4.42497  Sterimol/B3: 6.84474
  Sterimol/B4: 10.1942  Sterimol/L: 15.6198 
 
 Surface and Volume Properties
  Accessible surface: 670.654  Positive charged surface: 437.234  Negative charged surface: 233.42  Volume: 391.75
  Hydrophobic surface: 602.032  Hydrophilic surface: 68.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.