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CHEMDIV-ZINC06795472

 MMsINC code: MMs01025111
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C1N=C2N(N(c3c2cccc3)C(CC)C(=O)NCC(C)c2ccccc2)C(=C1)C
InChI:   InChI=1/C24H26N4O2/c1-4-20(24(30)25-15-16(2)18-10-6-5-7-11-18)28-21-13-9-8-12-19(21)23-26-22(29)14-17(3)27(23)28/h5-14,16,20H,4,15H2,1-3H3,(H,25,30)/t16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -5.31859  SlogP: 3.6127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143765  Sterimol/B1: 2.44151  Sterimol/B2: 5.38688  Sterimol/B3: 6.26739
  Sterimol/B4: 7.27284  Sterimol/L: 17.5854 
 
 Surface and Volume Properties
  Accessible surface: 678.615  Positive charged surface: 382.85  Negative charged surface: 295.764  Volume: 397.75
  Hydrophobic surface: 533.685  Hydrophilic surface: 144.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.