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PUBCHEM-ZINC05762144

 MMsINC code: MMs03375484
Type: Neutral
Formula: C25H34N4O
SMILES:   ON1C(CC(NCCCNc2c3c(nc4c2cccc4)cccc3)CC1(C)C)(C)C
InChI:   InChI=1/C25H34N4O/c1-24(2)16-18(17-25(3,4)29(24)30)26-14-9-15-27-23-19-10-5-7-12-21(19)28-22-13-8-6-11-20(22)23/h5-8,10-13,18,26,30H,9,14-17H2,1-4H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.574 g/mol  logS: -5.01682  SlogP: 5.1904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055854  Sterimol/B1: 2.86159  Sterimol/B2: 4.21196  Sterimol/B3: 4.76925
  Sterimol/B4: 7.98382  Sterimol/L: 18.142 
 
 Surface and Volume Properties
  Accessible surface: 720.387  Positive charged surface: 473.922  Negative charged surface: 238.283  Volume: 423.125
  Hydrophobic surface: 567.211  Hydrophilic surface: 153.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03375485
PUBCHEM-ZINC05762144