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IBS-ZINC06760023

 MMsINC code: MMs01970429
Type: Neutral
Formula: C23H25N5O2
SMILES:   O(C)c1cc(ccc1OC)CCNc1ncnc2n(ncc12)Cc1ccc(cc1)C
InChI:   InChI=1/C23H25N5O2/c1-16-4-6-18(7-5-16)14-28-23-19(13-27-28)22(25-15-26-23)24-11-10-17-8-9-20(29-2)21(12-17)30-3/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -5.50864  SlogP: 4.12119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493029  Sterimol/B1: 3.25445  Sterimol/B2: 4.3075  Sterimol/B3: 4.54645
  Sterimol/B4: 7.22012  Sterimol/L: 21.9098 
 
 Surface and Volume Properties
  Accessible surface: 737.95  Positive charged surface: 556.766  Negative charged surface: 175.214  Volume: 398.5
  Hydrophobic surface: 627.456  Hydrophilic surface: 110.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.