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PUBCHEM-ZINC04383077

 MMsINC code: MMs03118272
Type: Ionized
Formula: C20H28N3O3+
SMILES:   O=C1NC(=NC2=C1C[NH+](CC2)CC(O)COCC)Cc1cc(ccc1)C
InChI:   InChI=1/C20H27N3O3/c1-3-26-13-16(24)11-23-8-7-18-17(12-23)20(25)22-19(21-18)10-15-6-4-5-14(2)9-15/h4-6,9,16,24H,3,7-8,10-13H2,1-2H3,(H,21,22,25)/p+1/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=31.5852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.462 g/mol  logS: -3.44985  SlogP: 0.00589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408815  Sterimol/B1: 2.63698  Sterimol/B2: 3.74364  Sterimol/B3: 3.79188
  Sterimol/B4: 5.98786  Sterimol/L: 21.8517 
 
 Surface and Volume Properties
  Accessible surface: 678.329  Positive charged surface: 502.908  Negative charged surface: 175.421  Volume: 362.625
  Hydrophobic surface: 531.764  Hydrophilic surface: 146.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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MMs03118271
PUBCHEM-ZINC04383077