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NCID-ZINC05460313

 MMsINC code: MMs02463720
Type: Neutral
Formula: C18H20N2O3
SMILES:   O1c2c(C(=O)c3cc(O)ccc13)c(NCCN(C)C)ccc2C
InChI:   InChI=1/C18H20N2O3/c1-11-4-6-14(19-8-9-20(2)3)16-17(22)13-10-12(21)5-7-15(13)23-18(11)16/h4-7,10,19,21H,8-9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.369 g/mol  logS: -3.49951  SlogP: 3.01082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237942  Sterimol/B1: 2.43217  Sterimol/B2: 2.86228  Sterimol/B3: 3.33686
  Sterimol/B4: 9.70046  Sterimol/L: 16.5087 
 
 Surface and Volume Properties
  Accessible surface: 570.582  Positive charged surface: 417.085  Negative charged surface: 153.497  Volume: 303.125
  Hydrophobic surface: 479.63  Hydrophilic surface: 90.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02463721
NCID-ZINC05460313