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CHEMDIV-ZINC04900970

 MMsINC code: MMs00962072
Type: Neutral
Formula: C25H26N4O2
SMILES:   O(C)c1ccc(cc1)Cn1c2ncccc2nc1CCC(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C25H26N4O2/c1-17-6-9-20(15-18(17)2)27-24(30)13-12-23-28-22-5-4-14-26-25(22)29(23)16-19-7-10-21(31-3)11-8-19/h4-11,14-15H,12-13,16H2,1-3H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -6.18883  SlogP: 4.94271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05258  Sterimol/B1: 3.10487  Sterimol/B2: 5.13656  Sterimol/B3: 5.3017
  Sterimol/B4: 7.90254  Sterimol/L: 19.0705 
 
 Surface and Volume Properties
  Accessible surface: 731.267  Positive charged surface: 494.818  Negative charged surface: 236.449  Volume: 413.75
  Hydrophobic surface: 644.918  Hydrophilic surface: 86.349
 
 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.