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ACROSORGANICS-ZINC01530778

 MMsINC code: MMs00008945
Type: Tautomer
Formula: C19H20N2O2
SMILES:   OC=1N(N(C(=O)C=1CCCC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,22H,2-3,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -5.02502  SlogP: 4.4146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867361  Sterimol/B1: 2.59939  Sterimol/B2: 4.36327  Sterimol/B3: 5.66526
  Sterimol/B4: 5.99719  Sterimol/L: 14.9875 
 
 Surface and Volume Properties
  Accessible surface: 564.304  Positive charged surface: 350.371  Negative charged surface: 213.933  Volume: 312.25
  Hydrophobic surface: 480.049  Hydrophilic surface: 84.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00008944
ACROSORGANICS-ZINC01530778