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CHEMDIV-ZINC06749712

 MMsINC code: MMs01012433
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C1N(N=C(n2c1cc1cc(ccc12)C)C)CC(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C24H26N4O2/c1-16-9-12-21-20(13-16)14-22-24(30)27(26-18(3)28(21)22)15-23(29)25-17(2)10-11-19-7-5-4-6-8-19/h4-9,12-14,17H,10-11,15H2,1-3H3,(H,25,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -5.51689  SlogP: 3.72449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374653  Sterimol/B1: 3.08811  Sterimol/B2: 4.46434  Sterimol/B3: 4.73989
  Sterimol/B4: 5.19403  Sterimol/L: 22.6966 
 
 Surface and Volume Properties
  Accessible surface: 724.468  Positive charged surface: 430.962  Negative charged surface: 287.517  Volume: 403.125
  Hydrophobic surface: 606.593  Hydrophilic surface: 117.875
 
 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.