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CHEMDIV-ZINC04247467

 MMsINC code: MMs00932649
Type: Neutral
Formula: C23H25N5O2
SMILES:   O(C)c1cc(ccc1OC)CCNc1ncnc2n(ncc12)-c1ccc(cc1C)C
InChI:   InChI=1/C23H25N5O2/c1-15-5-7-19(16(2)11-15)28-23-18(13-27-28)22(25-14-26-23)24-10-9-17-6-8-20(29-3)21(12-17)30-4/h5-8,11-14H,9-10H2,1-4H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -5.72507  SlogP: 4.10411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399241  Sterimol/B1: 3.1756  Sterimol/B2: 3.38309  Sterimol/B3: 4.91743
  Sterimol/B4: 5.73335  Sterimol/L: 22.7355 
 
 Surface and Volume Properties
  Accessible surface: 724.363  Positive charged surface: 536.556  Negative charged surface: 183.454  Volume: 397.625
  Hydrophobic surface: 627.404  Hydrophilic surface: 96.959
 
 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.