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CHEMDIV-ZINC06808887

 MMsINC code: MMs01036401
Type: Neutral
Formula: C25H26N4O
SMILES:   O=C(NC(C)c1ccccc1)CC=1C(=Nc2n(nc(C)c2-c2ccccc2)C=1C)C
InChI:   InChI=1/C25H26N4O/c1-16(20-11-7-5-8-12-20)26-23(30)15-22-17(2)27-25-24(21-13-9-6-10-14-21)18(3)28-29(25)19(22)4/h5-14,16H,15H2,1-4H3,(H,26,30)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.51 g/mol  logS: -6.11572  SlogP: 5.55852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661639  Sterimol/B1: 2.1672  Sterimol/B2: 2.48738  Sterimol/B3: 5.3765
  Sterimol/B4: 7.77314  Sterimol/L: 20.4519 
 
 Surface and Volume Properties
  Accessible surface: 718.031  Positive charged surface: 423.94  Negative charged surface: 294.091  Volume: 407.875
  Hydrophobic surface: 652.55  Hydrophilic surface: 65.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.