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CHEMDIV-ZINC06936602

 MMsINC code: MMs01064853
Type: Neutral
Formula: C23H35N7O
SMILES:   O=C(NCC1N(CCC1)CC)C1CCN(CC1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C23H35N7O/c1-2-28-11-6-7-18(28)15-24-23(31)17-9-13-29(14-10-17)21-20-22(26-16-25-21)30-12-5-3-4-8-19(30)27-20/h16-18H,2-15H2,1H3,(H,24,31)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=112.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.581 g/mol  logS: -3.48453  SlogP: 2.63597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220049  Sterimol/B1: 2.70546  Sterimol/B2: 3.51262  Sterimol/B3: 5.55798
  Sterimol/B4: 5.78305  Sterimol/L: 21.5755 
 
 Surface and Volume Properties
  Accessible surface: 745.216  Positive charged surface: 622.51  Negative charged surface: 122.706  Volume: 425.5
  Hydrophobic surface: 605.538  Hydrophilic surface: 139.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01064854
CHEMDIV-ZINC06936602