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IBS-ZINC05206787

 MMsINC code: MMs01930164
Type: Ionized
Formula: C22H29N6O+
SMILES:   O=C(Nc1cc2nc(n(c2cc1)C)CC[NH+]1CCN(CC1)c1ncccc1)CC
InChI:   InChI=1/C22H28N6O/c1-3-22(29)24-17-7-8-19-18(16-17)25-21(26(19)2)9-11-27-12-14-28(15-13-27)20-6-4-5-10-23-20/h4-8,10,16H,3,9,11-15H2,1-2H3,(H,24,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.515 g/mol  logS: -2.77387  SlogP: 1.62357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326032  Sterimol/B1: 2.0642  Sterimol/B2: 3.57536  Sterimol/B3: 3.96687
  Sterimol/B4: 9.36296  Sterimol/L: 22.5903 
 
 Surface and Volume Properties
  Accessible surface: 730.882  Positive charged surface: 555.814  Negative charged surface: 175.069  Volume: 401.25
  Hydrophobic surface: 596.868  Hydrophilic surface: 134.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01930163
IBS-ZINC05206787