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LOPAC-ZINC03872978

 MMsINC code: MMs02125985
Type: Neutral
Formula: C18H22N5+
SMILES:   [NH+]1(CCN(CC1)C1=Nc2cccnc2Nc2c1cc(cc2)C)C
InChI:   InChI=1/C18H21N5/c1-13-5-6-15-14(12-13)18(23-10-8-22(2)9-11-23)21-16-4-3-7-19-17(16)20-15/h3-7,12H,8-11H2,1-2H3,(H,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.409 g/mol  logS: -2.86785  SlogP: 1.35562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132906  Sterimol/B1: 2.09276  Sterimol/B2: 2.90185  Sterimol/B3: 4.14255
  Sterimol/B4: 11.574  Sterimol/L: 13.0952 
 
 Surface and Volume Properties
  Accessible surface: 557.217  Positive charged surface: 441.755  Negative charged surface: 115.462  Volume: 315.625
  Hydrophobic surface: 454.604  Hydrophilic surface: 102.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs02125986
LOPAC-ZINC03872978