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CHEMDIV-ZINC06744614

 MMsINC code: MMs01008729
Type: Neutral
Formula: C25H22N4O2
SMILES:   Oc1ccccc1-c1n[nH]c2c1C(N(Cc1cccnc1)C2=O)c1ccc(cc1)CC
InChI:   InChI=1/C25H22N4O2/c1-2-16-9-11-18(12-10-16)24-21-22(19-7-3-4-8-20(19)30)27-28-23(21)25(31)29(24)15-17-6-5-13-26-14-17/h3-14,24,30H,2,15H2,1H3,(H,27,28)/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=115.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -5.43641  SlogP: 4.84697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21517  Sterimol/B1: 2.77759  Sterimol/B2: 4.11295  Sterimol/B3: 4.96688
  Sterimol/B4: 9.94291  Sterimol/L: 15.2357 
 
 Surface and Volume Properties
  Accessible surface: 662.408  Positive charged surface: 423.967  Negative charged surface: 238.441  Volume: 396.75
  Hydrophobic surface: 480.581  Hydrophilic surface: 181.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.