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NCID-ZINC01710120

 MMsINC code: MMs02337364
Type: Tautomer
Formula: C19H18N2O2
SMILES:   OC=1N2N(c3c(-c4c2cccc4)cccc3)C(=O)C=1CCCC
InChI:   InChI=1/C19H18N2O2/c1-2-3-8-15-18(22)20-16-11-6-4-9-13(16)14-10-5-7-12-17(14)21(20)19(15)23/h4-7,9-12,22H,2-3,8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.365 g/mol  logS: -5.8059  SlogP: 4.395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421063  Sterimol/B1: 2.1537  Sterimol/B2: 4.46803  Sterimol/B3: 5.88097
  Sterimol/B4: 6.25996  Sterimol/L: 15.1255 
 
 Surface and Volume Properties
  Accessible surface: 539.325  Positive charged surface: 318.102  Negative charged surface: 209.864  Volume: 296.625
  Hydrophobic surface: 455.27  Hydrophilic surface: 84.055
 
 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:


MMs02337363
NCID-ZINC01710120