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PUBCHEM-ZINC06020672

 MMsINC code: MMs03495789
Type: Neutral
Formula: C19H24N2O3
SMILES:   Oc1cc(ccc1O)CCNC(CCc1cc(ccc1)C(=O)N)C
InChI:   InChI=1/C19H24N2O3/c1-13(5-6-14-3-2-4-16(11-14)19(20)24)21-10-9-15-7-8-17(22)18(23)12-15/h2-4,7-8,11-13,21-23H,5-6,9-10H2,1H3,(H2,20,24)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.412 g/mol  logS: -3.07342  SlogP: 2.35004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555748  Sterimol/B1: 1.9977  Sterimol/B2: 3.9622  Sterimol/B3: 4.74953
  Sterimol/B4: 7.46356  Sterimol/L: 19.8676 
 
 Surface and Volume Properties
  Accessible surface: 636.176  Positive charged surface: 406.528  Negative charged surface: 229.648  Volume: 330.625
  Hydrophobic surface: 405.582  Hydrophilic surface: 230.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03495790
PUBCHEM-ZINC06020672