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CHEMDIV-ZINC06916472

 MMsINC code: MMs01061481
Type: Neutral
Formula: C25H26N4O2
SMILES:   O=C1N(c2n(nc(c2C(=C1)C)C)-c1ccccc1)C(C(=O)Nc1cccc(C)c1C)C
InChI:   InChI=1/C25H26N4O2/c1-15-10-9-13-21(17(15)3)26-24(31)19(5)28-22(30)14-16(2)23-18(4)27-29(25(23)28)20-11-7-6-8-12-20/h6-14,19H,1-5H3,(H,26,31)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -6.17619  SlogP: 4.57466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125415  Sterimol/B1: 4.37522  Sterimol/B2: 4.41055  Sterimol/B3: 4.78689
  Sterimol/B4: 7.81941  Sterimol/L: 17.1176 
 
 Surface and Volume Properties
  Accessible surface: 660.015  Positive charged surface: 368.108  Negative charged surface: 291.906  Volume: 407.625
  Hydrophobic surface: 595.615  Hydrophilic surface: 64.4
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.