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CHEMDIV-ZINC06936249

 MMsINC code: MMs01064735
Type: Neutral
Formula: C23H37N7O
SMILES:   O=C(NCCN(CCCC)C)C1CCCN(C1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C23H37N7O/c1-3-4-12-28(2)15-11-24-23(31)18-9-8-13-29(16-18)21-20-22(26-17-25-21)30-14-7-5-6-10-19(30)27-20/h17-18H,3-16H2,1-2H3,(H,24,31)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=115.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.597 g/mol  logS: -3.64914  SlogP: 2.88357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158201  Sterimol/B1: 2.70169  Sterimol/B2: 4.13107  Sterimol/B3: 4.21813
  Sterimol/B4: 5.78596  Sterimol/L: 25.4483 
 
 Surface and Volume Properties
  Accessible surface: 773.37  Positive charged surface: 655.707  Negative charged surface: 117.663  Volume: 435.75
  Hydrophobic surface: 635.996  Hydrophilic surface: 137.374
 
 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


MMs01064736
CHEMDIV-ZINC06936249