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PUBCHEM-ZINC05138176

 MMsINC code: MMs03210168
Type: Neutral
Formula: C25H27N5O
SMILES:   O(CCCCC(C)(C)c1[nH]nnn1)c1nc(cc(c1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H27N5O/c1-25(2,24-27-29-30-28-24)15-9-10-16-31-23-18-21(19-11-5-3-6-12-19)17-22(26-23)20-13-7-4-8-14-20/h3-8,11-14,17-18H,9-10,15-16H2,1-2H3,(H,27,28,29,30)

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Potential Energy
Epot(MMFF94)=102.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.525 g/mol  logS: -5.93056  SlogP: 5.4556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168753  Sterimol/B1: 2.37624  Sterimol/B2: 4.87295  Sterimol/B3: 7.18508
  Sterimol/B4: 7.30267  Sterimol/L: 21.0785 
 
 Surface and Volume Properties
  Accessible surface: 738.763  Positive charged surface: 386.007  Negative charged surface: 302.283  Volume: 414.75
  Hydrophobic surface: 607.996  Hydrophilic surface: 130.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03210169
PUBCHEM-ZINC05138176