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COMGENEX-ZINC04571716

 MMsINC code: MMs01147290
Type: Ionized
Formula: C20H24N3O2+
SMILES:   O=C1N(C(=Nc2c1cccc2)C([NH2+]CCOC)CC)c1ccccc1
InChI:   InChI=1/C20H23N3O2/c1-3-17(21-13-14-25-2)19-22-18-12-8-7-11-16(18)20(24)23(19)15-9-5-4-6-10-15/h4-12,17,21H,3,13-14H2,1-2H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.431 g/mol  logS: -4.32349  SlogP: 2.3654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185639  Sterimol/B1: 2.47329  Sterimol/B2: 6.30132  Sterimol/B3: 6.60746
  Sterimol/B4: 7.70501  Sterimol/L: 13.9867 
 
 Surface and Volume Properties
  Accessible surface: 615.186  Positive charged surface: 426.399  Negative charged surface: 188.787  Volume: 347.5
  Hydrophobic surface: 553.681  Hydrophilic surface: 61.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01147289
COMGENEX-ZINC04571716