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NCID-ZINC05486754

 MMsINC code: MMs02465503
Type: Neutral
Formula: C18H20N2O3
SMILES:   O1c2c(C(=O)c3cc(OC)ccc13)c(NCCN(C)C)ccc2
InChI:   InChI=1/C18H20N2O3/c1-20(2)10-9-19-14-5-4-6-16-17(14)18(21)13-11-12(22-3)7-8-15(13)23-16/h4-8,11,19H,9-10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.369 g/mol  logS: -3.75137  SlogP: 3.0054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020279  Sterimol/B1: 2.30201  Sterimol/B2: 4.00357  Sterimol/B3: 4.46152
  Sterimol/B4: 6.54426  Sterimol/L: 17.2131 
 
 Surface and Volume Properties
  Accessible surface: 576.7  Positive charged surface: 437.292  Negative charged surface: 139.409  Volume: 304.5
  Hydrophobic surface: 526.549  Hydrophilic surface: 50.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs02465504
NCID-ZINC05486754