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PUBCHEM-ZINC03737860

 MMsINC code: MMs03064937
Type: Neutral
Formula: C23H28N2O2
SMILES:   O(CC)c1cc(CC)c(cc1)C1NCCc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C23H28N2O2/c1-4-15-13-16(26-5-2)7-9-18(15)22-23-19(11-12-24-22)20-14-17(27-6-3)8-10-21(20)25-23/h7-10,13-14,22,24-25H,4-6,11-12H2,1-3H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.489 g/mol  logS: -5.26429  SlogP: 4.85824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134052  Sterimol/B1: 2.38448  Sterimol/B2: 2.92202  Sterimol/B3: 7.01913
  Sterimol/B4: 8.14283  Sterimol/L: 19.176 
 
 Surface and Volume Properties
  Accessible surface: 671.891  Positive charged surface: 468.628  Negative charged surface: 197.472  Volume: 374.625
  Hydrophobic surface: 564.683  Hydrophilic surface: 107.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03064938
PUBCHEM-ZINC03737860