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PUBCHEM-ZINC03703387

 MMsINC code: MMs03049884
Type: Neutral
Formula: C21H22N2O2
SMILES:   O(CC)c1c2c(ccc1OC)C(NCC2)c1cc2c(cc1)cncc2
InChI:   InChI=1/C21H22N2O2/c1-3-25-21-18-9-11-23-20(17(18)6-7-19(21)24-2)15-4-5-16-13-22-10-8-14(16)12-15/h4-8,10,12-13,20,23H,3,9,11H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.419 g/mol  logS: -4.12486  SlogP: 3.97267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844615  Sterimol/B1: 3.9132  Sterimol/B2: 4.10623  Sterimol/B3: 4.94266
  Sterimol/B4: 6.72217  Sterimol/L: 16.9522 
 
 Surface and Volume Properties
  Accessible surface: 594.472  Positive charged surface: 442.443  Negative charged surface: 141.924  Volume: 334.5
  Hydrophobic surface: 530.06  Hydrophilic surface: 64.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03049885
PUBCHEM-ZINC03703387