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PUBCHEM-ZINC05899311

 MMsINC code: MMs03435200
Type: Neutral
Formula: C18H20N2O3
SMILES:   OC(=O)C1Nc2c(cc(cc2)C(=O)N2CCCC2)C2C1CC=C2
InChI:   InChI=1/C18H20N2O3/c21-17(20-8-1-2-9-20)11-6-7-15-14(10-11)12-4-3-5-13(12)16(19-15)18(22)23/h3-4,6-7,10,12-13,16,19H,1-2,5,8-9H2,(H,22,23)/t12-,13+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.369 g/mol  logS: -2.44104  SlogP: 2.461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923606  Sterimol/B1: 2.9726  Sterimol/B2: 3.72341  Sterimol/B3: 3.73129
  Sterimol/B4: 6.15993  Sterimol/L: 15.7503 
 
 Surface and Volume Properties
  Accessible surface: 537.49  Positive charged surface: 367.994  Negative charged surface: 169.497  Volume: 295.5
  Hydrophobic surface: 362.332  Hydrophilic surface: 175.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03435201
PUBCHEM-ZINC05899311