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IBS-ZINC02290534

 MMsINC code: MMs01824900
Type: Neutral
Formula: C24H25N5O4
SMILES:   O1CCCC1CNC(=O)c1c2nc3c(nc2n(-c2ccc(OC)cc2OC)c1N)cccc3
InChI:   InChI=1/C24H25N5O4/c1-31-14-9-10-18(19(12-14)32-2)29-22(25)20(24(30)26-13-15-6-5-11-33-15)21-23(29)28-17-8-4-3-7-16(17)27-21/h3-4,7-10,12,15H,5-6,11,13,25H2,1-2H3,(H,26,30)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.495 g/mol  logS: -5.34432  SlogP: 3.0819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123306  Sterimol/B1: 2.1712  Sterimol/B2: 2.24371  Sterimol/B3: 7.58412
  Sterimol/B4: 12.2152  Sterimol/L: 18.3184 
 
 Surface and Volume Properties
  Accessible surface: 764.77  Positive charged surface: 554.728  Negative charged surface: 210.042  Volume: 418.75
  Hydrophobic surface: 617.918  Hydrophilic surface: 146.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.