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CHEMDIV-ZINC02974830

 MMsINC code: MMs00900273
Type: Neutral
Formula: C26H28N4O
SMILES:   O(C)c1ccc(-n2cc(c3c2ncnc3N(C)C2CCCCC2)-c2ccccc2)cc1
InChI:   InChI=1/C26H28N4O/c1-29(20-11-7-4-8-12-20)25-24-23(19-9-5-3-6-10-19)17-30(26(24)28-18-27-25)21-13-15-22(31-2)16-14-21/h3,5-6,9-10,13-18,20H,4,7-8,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.537 g/mol  logS: -7.71914  SlogP: 5.865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121533  Sterimol/B1: 2.11195  Sterimol/B2: 4.51911  Sterimol/B3: 6.37833
  Sterimol/B4: 6.99048  Sterimol/L: 18.6278 
 
 Surface and Volume Properties
  Accessible surface: 683.82  Positive charged surface: 496.448  Negative charged surface: 185.711  Volume: 417.875
  Hydrophobic surface: 619.326  Hydrophilic surface: 64.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.