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CHEMDIV-ZINC04900993

 MMsINC code: MMs00962077
Type: Neutral
Formula: C25H26N4O2
SMILES:   O(C)c1ccc(cc1)Cn1c2ncccc2nc1CCC(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C25H26N4O2/c1-18-5-7-19(8-6-18)16-27-24(30)14-13-23-28-22-4-3-15-26-25(22)29(23)17-20-9-11-21(31-2)12-10-20/h3-12,15H,13-14,16-17H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -5.65895  SlogP: 4.57839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532868  Sterimol/B1: 2.56607  Sterimol/B2: 5.32485  Sterimol/B3: 5.77786
  Sterimol/B4: 7.13433  Sterimol/L: 20.9343 
 
 Surface and Volume Properties
  Accessible surface: 747.787  Positive charged surface: 505.416  Negative charged surface: 242.371  Volume: 412.875
  Hydrophobic surface: 649.209  Hydrophilic surface: 98.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.