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CHEMDIV-ZINC06900993

 MMsINC code: MMs01059030
Type: Neutral
Formula: C25H26N4O2
SMILES:   O(CCCNC(=O)Cc1ccc(-n2c3ncccc3nc2-c2ccccc2)cc1)CC
InChI:   InChI=1/C25H26N4O2/c1-2-31-17-7-16-26-23(30)18-19-11-13-21(14-12-19)29-24(20-8-4-3-5-9-20)28-22-10-6-15-27-25(22)29/h3-6,8-15H,2,7,16-18H2,1H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -7.06625  SlogP: 4.17277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217089  Sterimol/B1: 3.0706  Sterimol/B2: 4.17771  Sterimol/B3: 5.46049
  Sterimol/B4: 6.9644  Sterimol/L: 23.1047 
 
 Surface and Volume Properties
  Accessible surface: 752.398  Positive charged surface: 527.152  Negative charged surface: 225.245  Volume: 413.5
  Hydrophobic surface: 660.673  Hydrophilic surface: 91.725
 
 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.