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CHEMDIV-ZINC06749861

 MMsINC code: MMs01012609
Type: Neutral
Formula: C24H26N4O3
SMILES:   O(C)c1cc2c(n3c(c2)C(=O)N(N=C3C)CC(=O)NC(CCc2ccccc2)C)cc1
InChI:   InChI=1/C24H26N4O3/c1-16(9-10-18-7-5-4-6-8-18)25-23(29)15-27-24(30)22-14-19-13-20(31-3)11-12-21(19)28(22)17(2)26-27/h4-8,11-14,16H,9-10,15H2,1-3H3,(H,25,29)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -5.09335  SlogP: 3.42467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375679  Sterimol/B1: 2.36995  Sterimol/B2: 3.20867  Sterimol/B3: 4.45591
  Sterimol/B4: 7.48995  Sterimol/L: 23.3993 
 
 Surface and Volume Properties
  Accessible surface: 733.611  Positive charged surface: 460.496  Negative charged surface: 267.638  Volume: 408.375
  Hydrophobic surface: 607.939  Hydrophilic surface: 125.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.