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CHEMDIV-ZINC02715245

 MMsINC code: MMs00885481
Type: Neutral
Formula: C25H29N5O
SMILES:   O(CC)c1ccc(-n2cc(c3c2ncnc3NCCCN(C)C)-c2ccccc2)cc1
InChI:   InChI=1/C25H29N5O/c1-4-31-21-13-11-20(12-14-21)30-17-22(19-9-6-5-7-10-19)23-24(27-18-28-25(23)30)26-15-8-16-29(2)3/h5-7,9-14,17-18H,4,8,15-16H2,1-3H3,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.541 g/mol  logS: -6.54392  SlogP: 4.8498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280426  Sterimol/B1: 3.12728  Sterimol/B2: 3.75987  Sterimol/B3: 4.36645
  Sterimol/B4: 7.48939  Sterimol/L: 22.5912 
 
 Surface and Volume Properties
  Accessible surface: 750.455  Positive charged surface: 557.385  Negative charged surface: 188.413  Volume: 426.75
  Hydrophobic surface: 648.539  Hydrophilic surface: 101.916
 
 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


MMs00885482
CHEMDIV-ZINC02715245