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CHEMDIV-ZINC04057363

 MMsINC code: MMs00924457
Type: Neutral
Formula: C23H27N5O2
SMILES:   o1nc(nc1CCC(=O)Nc1ccccc1N1CCN(CC1)C)-c1ccc(cc1)C
InChI:   InChI=1/C23H27N5O2/c1-17-7-9-18(10-8-17)23-25-22(30-26-23)12-11-21(29)24-19-5-3-4-6-20(19)28-15-13-27(2)14-16-28/h3-10H,11-16H2,1-2H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.502 g/mol  logS: -5.54517  SlogP: 3.36809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047224  Sterimol/B1: 2.55744  Sterimol/B2: 5.15445  Sterimol/B3: 5.33792
  Sterimol/B4: 7.59646  Sterimol/L: 19.968 
 
 Surface and Volume Properties
  Accessible surface: 733.825  Positive charged surface: 511.128  Negative charged surface: 222.697  Volume: 400.375
  Hydrophobic surface: 639.892  Hydrophilic surface: 93.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00924458
CHEMDIV-ZINC04057363