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IBS-ZINC02115936

 MMsINC code: MMs01788717
Type: Neutral
Formula: C23H24N4O3
SMILES:   O(C)c1cc2c(cc1OC)CCN(C2C)c1ncnc2c3c([nH]c12)cccc3OC
InChI:   InChI=1/C23H24N4O3/c1-13-15-11-19(30-4)18(29-3)10-14(15)8-9-27(13)23-22-21(24-12-25-23)20-16(26-22)6-5-7-17(20)28-2/h5-7,10-13,26H,8-9H2,1-4H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -5.06191  SlogP: 4.35607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206778  Sterimol/B1: 2.47389  Sterimol/B2: 3.06709  Sterimol/B3: 4.23949
  Sterimol/B4: 7.12162  Sterimol/L: 18.6997 
 
 Surface and Volume Properties
  Accessible surface: 662.064  Positive charged surface: 511.725  Negative charged surface: 144.384  Volume: 381.5
  Hydrophobic surface: 550.724  Hydrophilic surface: 111.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.