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ASINEX-ZINC04383869

 MMsINC code: MMs00328467
Type: Ionized
Formula: C20H30N7O+
SMILES:   O1CC[NH+](CC1)CCCN1CNC(=NC1)Nc1nc(c2cc(ccc2n1)C)C
InChI:   InChI=1/C20H29N7O/c1-15-4-5-18-17(12-15)16(2)23-20(24-18)25-19-21-13-27(14-22-19)7-3-6-26-8-10-28-11-9-26/h4-5,12H,3,6-11,13-14H2,1-2H3,(H2,21,22,23,24,25)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.015158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.508 g/mol  logS: -3.48603  SlogP: 0.13994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299551  Sterimol/B1: 2.52807  Sterimol/B2: 3.09318  Sterimol/B3: 4.54419
  Sterimol/B4: 8.67239  Sterimol/L: 20.7075 
 
 Surface and Volume Properties
  Accessible surface: 713.466  Positive charged surface: 571.409  Negative charged surface: 136.66  Volume: 386.125
  Hydrophobic surface: 559.428  Hydrophilic surface: 154.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00328466
ASINEX-ZINC04383869