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PUBCHEM-ZINC03737878

 MMsINC code: MMs03064957
Type: Neutral
Formula: C23H28N2O2
SMILES:   O(CC)c1cc(C(C)C)c(cc1)C1NCCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C23H28N2O2/c1-5-27-16-6-8-17(19(13-16)14(2)3)22-23-18(10-11-24-22)20-12-15(26-4)7-9-21(20)25-23/h6-9,12-14,22,24-25H,5,10-11H2,1-4H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.489 g/mol  logS: -5.4523  SlogP: 5.02917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819392  Sterimol/B1: 2.49018  Sterimol/B2: 3.287  Sterimol/B3: 4.95351
  Sterimol/B4: 10.1047  Sterimol/L: 17.2912 
 
 Surface and Volume Properties
  Accessible surface: 656.751  Positive charged surface: 485.246  Negative charged surface: 166.304  Volume: 373.25
  Hydrophobic surface: 546.907  Hydrophilic surface: 109.844
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03064958
PUBCHEM-ZINC03737878