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NCID-ZINC01704415

 MMsINC code: MMs02333224
Type: Neutral
Formula: C17H29N6+
SMILES:   [NH+](CCCC(Nc1cc(nc2nc(cnc12)C)N)C)(CC)CC
InChI:   InChI=1/C17H28N6/c1-5-23(6-2)9-7-8-12(3)20-14-10-15(18)22-17-16(14)19-11-13(4)21-17/h10-12H,5-9H2,1-4H3,(H3,18,20,21,22)/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.461 g/mol  logS: -2.53622  SlogP: 1.42072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123648  Sterimol/B1: 3.03709  Sterimol/B2: 3.14331  Sterimol/B3: 5.64219
  Sterimol/B4: 8.4115  Sterimol/L: 16.589 
 
 Surface and Volume Properties
  Accessible surface: 641.261  Positive charged surface: 501.34  Negative charged surface: 139.922  Volume: 337.625
  Hydrophobic surface: 430.141  Hydrophilic surface: 211.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs02333225
NCID-ZINC01704415