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CHEMDIV-ZINC06916502

 MMsINC code: MMs01061493
Type: Neutral
Formula: C25H26N4O2
SMILES:   O=C1N(c2n(nc(c2C(=C1)C)C)-c1ccccc1)C(C(=O)Nc1cc(C)c(cc1)C)C
InChI:   InChI=1/C25H26N4O2/c1-15-11-12-20(13-16(15)2)26-24(31)19(5)28-22(30)14-17(3)23-18(4)27-29(25(23)28)21-9-7-6-8-10-21/h6-14,19H,1-5H3,(H,26,31)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -6.48964  SlogP: 4.57466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112253  Sterimol/B1: 2.69347  Sterimol/B2: 4.07259  Sterimol/B3: 5.84077
  Sterimol/B4: 8.69825  Sterimol/L: 17.4847 
 
 Surface and Volume Properties
  Accessible surface: 679.319  Positive charged surface: 386.921  Negative charged surface: 292.398  Volume: 406.625
  Hydrophobic surface: 612.063  Hydrophilic surface: 67.256
 
 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.