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NCID-ZINC05500305

 MMsINC code: MMs02468529
Type: Neutral
Formula: C15H18N2O2
SMILES:   OC1C\2C=C(CC(N)(C3=C1NC(=O)C=C3)/C/2=C/C)C
InChI:   InChI=1/C15H18N2O2/c1-3-10-9-6-8(2)7-15(10,16)11-4-5-12(18)17-13(11)14(9)19/h3-6,9,14,19H,7,16H2,1-2H3,(H,17,18)/b10-3+/t9-,14-,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.321 g/mol  logS: -2.09607  SlogP: 0.911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.551374  Sterimol/B1: 2.47422  Sterimol/B2: 4.11047  Sterimol/B3: 4.8318
  Sterimol/B4: 6.852  Sterimol/L: 12.091 
 
 Surface and Volume Properties
  Accessible surface: 449.414  Positive charged surface: 282.398  Negative charged surface: 167.016  Volume: 249.375
  Hydrophobic surface: 288.046  Hydrophilic surface: 161.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.