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PUBCHEM-ZINC03737381

 MMsINC code: MMs03064595
Type: Neutral
Formula: C22H26N2O3
SMILES:   O(C)c1cc(C2NCCc3c2[nH]c2c3cc(OCC)cc2)c(cc1OC)C
InChI:   InChI=1/C22H26N2O3/c1-5-27-14-6-7-18-17(11-14)15-8-9-23-21(22(15)24-18)16-12-20(26-4)19(25-3)10-13(16)2/h6-7,10-12,21,23-24H,5,8-9H2,1-4H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -4.47224  SlogP: 4.22279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137734  Sterimol/B1: 4.22946  Sterimol/B2: 4.45122  Sterimol/B3: 5.85059
  Sterimol/B4: 6.78367  Sterimol/L: 18.0722 
 
 Surface and Volume Properties
  Accessible surface: 649.174  Positive charged surface: 493.298  Negative charged surface: 151.063  Volume: 365.625
  Hydrophobic surface: 580.405  Hydrophilic surface: 68.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03064596
PUBCHEM-ZINC03737381