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CHEMDIV-ZINC06944891

 MMsINC code: MMs01067336
Type: Neutral
Formula: C23H22N4O3
SMILES:   O=C1N(c2n(nc(c2)C)CC1)Cc1ccc(cc1)C(=O)Nc1cc(ccc1)C(=O)C
InChI:   InChI=1/C23H22N4O3/c1-15-12-21-26(22(29)10-11-27(21)25-15)14-17-6-8-18(9-7-17)23(30)24-20-5-3-4-19(13-20)16(2)28/h3-9,12-13H,10-11,14H2,1-2H3,(H,24,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -4.5166  SlogP: 4.11612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823274  Sterimol/B1: 2.06637  Sterimol/B2: 3.04302  Sterimol/B3: 5.39471
  Sterimol/B4: 8.46134  Sterimol/L: 18.2732 
 
 Surface and Volume Properties
  Accessible surface: 687.9  Positive charged surface: 412.859  Negative charged surface: 275.041  Volume: 383
  Hydrophobic surface: 552.029  Hydrophilic surface: 135.871
 
 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.