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NCID-ZINC01713151

 MMsINC code: MMs02339727
Type: Neutral
Formula: C21H28N2O4
SMILES:   O(C)c1cc(CC2N(CCc3c2cc(OC)c(OC)c3)C)c(N)cc1OC
InChI:   InChI=1/C21H28N2O4/c1-23-7-6-13-9-18(24-2)20(26-4)11-15(13)17(23)8-14-10-19(25-3)21(27-5)12-16(14)22/h9-12,17H,6-8,22H2,1-5H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=215.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.465 g/mol  logS: -3.19197  SlogP: 3.17034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186255  Sterimol/B1: 2.07161  Sterimol/B2: 3.91675  Sterimol/B3: 5.02846
  Sterimol/B4: 10.4064  Sterimol/L: 13.9141 
 
 Surface and Volume Properties
  Accessible surface: 587.753  Positive charged surface: 499.012  Negative charged surface: 88.741  Volume: 360.125
  Hydrophobic surface: 521.739  Hydrophilic surface: 66.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02339728
NCID-ZINC01713151