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PUBCHEM-ZINC04239356

 MMsINC code: MMs03106832
Type: Neutral
Formula: C23H25N5O
SMILES:   O(C)c1cc2c([nH]cc2CCNc2nc(ncc2)-c2ccc(N(C)C)cc2)cc1
InChI:   InChI=1/C23H25N5O/c1-28(2)18-6-4-16(5-7-18)23-25-13-11-22(27-23)24-12-10-17-15-26-21-9-8-19(29-3)14-20(17)21/h4-9,11,13-15,26H,10,12H2,1-3H3,(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.487 g/mol  logS: -5.17818  SlogP: 4.35407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540203  Sterimol/B1: 4.47417  Sterimol/B2: 5.04408  Sterimol/B3: 5.29483
  Sterimol/B4: 6.09709  Sterimol/L: 21.3956 
 
 Surface and Volume Properties
  Accessible surface: 712.963  Positive charged surface: 529.331  Negative charged surface: 174.332  Volume: 389.625
  Hydrophobic surface: 602.205  Hydrophilic surface: 110.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.