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CHEMDIV-ZINC06900745

 MMsINC code: MMs01058934
Type: Neutral
Formula: C25H26N4O2
SMILES:   O(C(C)C)CCCNC(=O)c1ccc(-n2c3ncccc3nc2-c2ccccc2)cc1
InChI:   InChI=1/C25H26N4O2/c1-18(2)31-17-7-16-27-25(30)20-11-13-21(14-12-20)29-23(19-8-4-3-5-9-19)28-22-10-6-15-26-24(22)29/h3-6,8-15,18H,7,16-17H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -7.33199  SlogP: 4.6324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414542  Sterimol/B1: 2.56155  Sterimol/B2: 5.46011  Sterimol/B3: 5.77384
  Sterimol/B4: 7.46202  Sterimol/L: 21.2897 
 
 Surface and Volume Properties
  Accessible surface: 751.624  Positive charged surface: 497.015  Negative charged surface: 254.608  Volume: 415.75
  Hydrophobic surface: 629.957  Hydrophilic surface: 121.667
 
 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.