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PUBCHEM-ZINC03727905

 MMsINC code: MMs03059527
Type: Ionized
Formula: C19H24NO3+
SMILES:   O(C)c1ccc(OC)cc1C1[NH2+]CCc2c1ccc(OCC)c2
InChI:   InChI=1/C19H23NO3/c1-4-23-15-5-7-16-13(11-15)9-10-20-19(16)17-12-14(21-2)6-8-18(17)22-3/h5-8,11-12,19-20H,4,9-10H2,1-3H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.405 g/mol  logS: -3.53111  SlogP: 2.40687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184965  Sterimol/B1: 4.09276  Sterimol/B2: 4.67279  Sterimol/B3: 5.01342
  Sterimol/B4: 6.91899  Sterimol/L: 15.2134 
 
 Surface and Volume Properties
  Accessible surface: 599.239  Positive charged surface: 483.028  Negative charged surface: 116.211  Volume: 325.125
  Hydrophobic surface: 525.266  Hydrophilic surface: 73.973
 
 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:


MMs03059526
PUBCHEM-ZINC03727905