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CHEMDIV-ZINC05150652

 MMsINC code: MMs00992959
Type: Neutral
Formula: C26H28N4O
SMILES:   O=C(NC(C)c1ccccc1)CCc1c(c2c(nc1C)n(nc2C)-c1ccccc1)C
InChI:   InChI=1/C26H28N4O/c1-17-23(15-16-24(31)27-18(2)21-11-7-5-8-12-21)19(3)28-26-25(17)20(4)29-30(26)22-13-9-6-10-14-22/h5-14,18H,15-16H2,1-4H3,(H,27,31)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.537 g/mol  logS: -6.64972  SlogP: 5.25123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711844  Sterimol/B1: 2.90534  Sterimol/B2: 3.68868  Sterimol/B3: 5.22944
  Sterimol/B4: 7.99212  Sterimol/L: 20.1496 
 
 Surface and Volume Properties
  Accessible surface: 739.497  Positive charged surface: 432.944  Negative charged surface: 300.496  Volume: 424.25
  Hydrophobic surface: 674.269  Hydrophilic surface: 65.228
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.