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CHEMDIV-ZINC03049852

 MMsINC code: MMs00908436
Type: Neutral
Formula: C25H23N3O2
SMILES:   O=C1N(c2c(cccc2)C(=NC1C)c1ccccc1)CC(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C25H23N3O2/c1-17-12-14-20(15-13-17)27-23(29)16-28-22-11-7-6-10-21(22)24(26-18(2)25(28)30)19-8-4-3-5-9-19/h3-15,18H,16H2,1-2H3,(H,27,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -6.59496  SlogP: 4.20622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747254  Sterimol/B1: 3.81543  Sterimol/B2: 4.56112  Sterimol/B3: 4.58302
  Sterimol/B4: 4.80803  Sterimol/L: 19.9807 
 
 Surface and Volume Properties
  Accessible surface: 675.335  Positive charged surface: 395.657  Negative charged surface: 279.678  Volume: 390.25
  Hydrophobic surface: 585.669  Hydrophilic surface: 89.666
 
 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.