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NCID-ZINC01650886

 MMsINC code: MMs02290477
Type: Neutral
Formula: C22H28N5+
SMILES:   [NH+](CCCNc1nncc2c1cc1c([nH]c3c1cccc3)c2C)(CC)CC
InChI:   InChI=1/C22H27N5/c1-4-27(5-2)12-8-11-23-22-18-13-17-16-9-6-7-10-20(16)25-21(17)15(3)19(18)14-24-26-22/h6-7,9-10,13-14,25H,4-5,8,11-12H2,1-3H3,(H,23,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.501 g/mol  logS: -5.1319  SlogP: 3.29942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365794  Sterimol/B1: 2.3069  Sterimol/B2: 5.63153  Sterimol/B3: 6.00876
  Sterimol/B4: 6.58082  Sterimol/L: 18.6996 
 
 Surface and Volume Properties
  Accessible surface: 677.538  Positive charged surface: 440.231  Negative charged surface: 213.682  Volume: 381
  Hydrophobic surface: 538.692  Hydrophilic surface: 138.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02290478
NCID-ZINC01650886