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PUBCHEM-ZINC05649726

 MMsINC code: MMs03335799
Type: Neutral
Formula: C19H24N2O2
SMILES:   O(Cc1ccccc1)c1ccc(NC(=O)CN(CC)CC)cc1
InChI:   InChI=1/C19H24N2O2/c1-3-21(4-2)14-19(22)20-17-10-12-18(13-11-17)23-15-16-8-6-5-7-9-16/h5-13H,3-4,14-15H2,1-2H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.413 g/mol  logS: -3.95756  SlogP: 3.8123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418409  Sterimol/B1: 2.40525  Sterimol/B2: 3.68828  Sterimol/B3: 4.08842
  Sterimol/B4: 6.2507  Sterimol/L: 19.7531 
 
 Surface and Volume Properties
  Accessible surface: 632.521  Positive charged surface: 412.473  Negative charged surface: 220.048  Volume: 327.875
  Hydrophobic surface: 542.143  Hydrophilic surface: 90.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03335800
PUBCHEM-ZINC05649726