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ASINEX-ZINC04230729

 MMsINC code: MMs00320078
Type: Ionized
Formula: C21H27N6O2+
SMILES:   O(C)c1ccc(cc1)Cn1nnnc1C[NH+]1CCN(CC1)c1ccc(OC)cc1
InChI:   InChI=1/C21H26N6O2/c1-28-19-7-3-17(4-8-19)15-27-21(22-23-24-27)16-25-11-13-26(14-12-25)18-5-9-20(29-2)10-6-18/h3-10H,11-16H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.487 g/mol  logS: -2.6476  SlogP: 1.1765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640437  Sterimol/B1: 2.24552  Sterimol/B2: 4.01778  Sterimol/B3: 4.10675
  Sterimol/B4: 10.2742  Sterimol/L: 18.9974 
 
 Surface and Volume Properties
  Accessible surface: 694.296  Positive charged surface: 498.662  Negative charged surface: 161.812  Volume: 394.625
  Hydrophobic surface: 599.614  Hydrophilic surface: 94.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00320077
ASINEX-ZINC04230729