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COMGENEX-ZINC06709998

 MMsINC code: MMs01190753
Type: Neutral
Formula: C23H25N4O3+
SMILES:   O1CCOc2c1cc(cc2)C1[NH+](CCn2c1ccc2)CC(=O)NCc1ccncc1
InChI:   InChI=1/C23H24N4O3/c28-22(25-15-17-5-7-24-8-6-17)16-27-11-10-26-9-1-2-19(26)23(27)18-3-4-20-21(14-18)30-13-12-29-20/h1-9,14,23H,10-13,15-16H2,(H,25,28)/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.478 g/mol  logS: -2.57076  SlogP: 1.5869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856588  Sterimol/B1: 2.12824  Sterimol/B2: 3.79523  Sterimol/B3: 5.1413
  Sterimol/B4: 10.3664  Sterimol/L: 16.9518 
 
 Surface and Volume Properties
  Accessible surface: 691.225  Positive charged surface: 516.473  Negative charged surface: 174.753  Volume: 395.5
  Hydrophobic surface: 576.333  Hydrophilic surface: 114.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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


MMs01190754
COMGENEX-ZINC06709998