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CHEMDIV-ZINC02715200

 MMsINC code: MMs00885469
Type: Neutral
Formula: C24H26N4O2
SMILES:   O(CC)c1ccc(-n2cc(c3c2ncnc3NCCCOC)-c2ccccc2)cc1
InChI:   InChI=1/C24H26N4O2/c1-3-30-20-12-10-19(11-13-20)28-16-21(18-8-5-4-6-9-18)22-23(25-14-7-15-29-2)26-17-27-24(22)28/h4-6,8-13,16-17H,3,7,14-15H2,1-2H3,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -6.78867  SlogP: 4.9346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025412  Sterimol/B1: 3.09467  Sterimol/B2: 3.67316  Sterimol/B3: 4.41022
  Sterimol/B4: 7.43039  Sterimol/L: 22.5476 
 
 Surface and Volume Properties
  Accessible surface: 728.262  Positive charged surface: 527.406  Negative charged surface: 196.201  Volume: 402.625
  Hydrophobic surface: 618.133  Hydrophilic surface: 110.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.