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PUBCHEM-ZINC03622255

 MMsINC code: MMs03024599
Type: Ionized
Formula: C19H26NO2+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ccc(cc1)Cc1ccccc1
InChI:   InChI=1/C19H25NO2/c1-15(2)20-13-18(21)14-22-19-10-8-17(9-11-19)12-16-6-4-3-5-7-16/h3-11,15,18,20-21H,12-14H2,1-2H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.422 g/mol  logS: -3.74607  SlogP: 1.98887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504869  Sterimol/B1: 2.52803  Sterimol/B2: 3.65318  Sterimol/B3: 5.28444
  Sterimol/B4: 5.57764  Sterimol/L: 19.3681 
 
 Surface and Volume Properties
  Accessible surface: 619.118  Positive charged surface: 428.694  Negative charged surface: 190.424  Volume: 325.25
  Hydrophobic surface: 523.483  Hydrophilic surface: 95.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03024598
PUBCHEM-ZINC03622255