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IFLAB-ZINC04194901

 MMsINC code: MMs02028041
Type: Ionized
Formula: C19H26NO3+
SMILES:   O(CC(O)C[NH2+]C(CC)CO)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C19H25NO3/c1-2-17(13-21)20-12-18(22)14-23-19-10-8-16(9-11-19)15-6-4-3-5-7-15/h3-11,17-18,20-22H,2,12-14H2,1H3/p+1/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.421 g/mol  logS: -3.72809  SlogP: 1.4276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040598  Sterimol/B1: 2.36532  Sterimol/B2: 2.92775  Sterimol/B3: 4.92018
  Sterimol/B4: 5.82585  Sterimol/L: 20.6257 
 
 Surface and Volume Properties
  Accessible surface: 632.282  Positive charged surface: 439.663  Negative charged surface: 188.486  Volume: 332.625
  Hydrophobic surface: 524.761  Hydrophilic surface: 107.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02028040
IFLAB-ZINC04194901