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ENAMINE-ZINC05268617

 MMsINC code: MMs01606189
Type: Ionized
Formula: C22H28N4+2
SMILES:   [NH2+](Cc1ccc(-n2ccnc2)cc1)C1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C22H26N4/c1-2-4-20(5-3-1)17-25-13-10-21(11-14-25)24-16-19-6-8-22(9-7-19)26-15-12-23-18-26/h1-9,12,15,18,21,24H,10-11,13-14,16-17H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.494 g/mol  logS: -3.61686  SlogP: 1.716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435503  Sterimol/B1: 2.40696  Sterimol/B2: 3.44548  Sterimol/B3: 3.9238
  Sterimol/B4: 6.92754  Sterimol/L: 20.3379 
 
 Surface and Volume Properties
  Accessible surface: 665.201  Positive charged surface: 464.635  Negative charged surface: 200.566  Volume: 373.5
  Hydrophobic surface: 579.537  Hydrophilic surface: 85.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs01606187
ENAMINE-ZINC05268617