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ENAMINE-ZINC06787796

 MMsINC code: MMs01697670
Type: Neutral
Formula: C20H26N4O3+2
SMILES:   O1CCOc2c1cc(NC(=O)C([NH+]1CCN(CC1)c1[nH+]cccc1)C)cc2
InChI:   InChI=1/C20H24N4O3/c1-15(23-8-10-24(11-9-23)19-4-2-3-7-21-19)20(25)22-16-5-6-17-18(14-16)27-13-12-26-17/h2-7,14-15H,8-13H2,1H3,(H,22,25)/p+2/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.453 g/mol  logS: -2.9366  SlogP: 0.004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305474  Sterimol/B1: 2.18908  Sterimol/B2: 2.3412  Sterimol/B3: 4.85514
  Sterimol/B4: 6.46364  Sterimol/L: 21.4839 
 
 Surface and Volume Properties
  Accessible surface: 650.727  Positive charged surface: 496.383  Negative charged surface: 154.344  Volume: 363.5
  Hydrophobic surface: 515.652  Hydrophilic surface: 135.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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


MMs01697672
ENAMINE-ZINC06787796


MMs01697671
ENAMINE-ZINC06787796