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COMGENEX-ZINC04752722

 MMsINC code: MMs01157366
Type: Ionized
Formula: C19H28N3O3+
SMILES:   O=C1N(CCCC(OC)=O)C(=Nc2c1cccc2)C([NH2+]CC(C)C)C
InChI:   InChI=1/C19H27N3O3/c1-13(2)12-20-14(3)18-21-16-9-6-5-8-15(16)19(24)22(18)11-7-10-17(23)25-4/h5-6,8-9,13-14,20H,7,10-12H2,1-4H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.451 g/mol  logS: -3.37783  SlogP: 1.7335  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136119  Sterimol/B1: 2.08068  Sterimol/B2: 3.06135  Sterimol/B3: 5.19109
  Sterimol/B4: 12.6238  Sterimol/L: 15.6481 
 
 Surface and Volume Properties
  Accessible surface: 652.356  Positive charged surface: 464.449  Negative charged surface: 187.907  Volume: 356.125
  Hydrophobic surface: 508.652  Hydrophilic surface: 143.704
 
 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:


MMs01157365
COMGENEX-ZINC04752722