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NCID-ZINC03873639

 MMsINC code: MMs02381595
Type: Neutral
Formula: C17H22N2O3
SMILES:   O=C(C(\C=C(\C=C/C(=O)NO)/C)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5-,12-11+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.374 g/mol  logS: -3.43833  SlogP: 2.5793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111625  Sterimol/B1: 2.04329  Sterimol/B2: 3.7592  Sterimol/B3: 4.25535
  Sterimol/B4: 9.66043  Sterimol/L: 15.501 
 
 Surface and Volume Properties
  Accessible surface: 573.713  Positive charged surface: 394.556  Negative charged surface: 179.157  Volume: 308
  Hydrophobic surface: 420.621  Hydrophilic surface: 153.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.