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CHEMDIV-ZINC06936249

 MMsINC code: MMs01064736
Type: Ionized
Formula: C23H38N7O+
SMILES:   O=C(NCC[NH+](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)/p+1/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.605 g/mol  logS: -3.62475  SlogP: 1.46647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472184  Sterimol/B1: 2.44759  Sterimol/B2: 4.15295  Sterimol/B3: 5.64311
  Sterimol/B4: 6.19453  Sterimol/L: 23.6327 
 
 Surface and Volume Properties
  Accessible surface: 778.219  Positive charged surface: 677.114  Negative charged surface: 101.106  Volume: 444
  Hydrophobic surface: 605.542  Hydrophilic surface: 172.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01064735
CHEMDIV-ZINC06936249