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PUBCHEM-ZINC03736659

 MMsINC code: MMs03064083
Type: Neutral
Formula: C21H24N2O2
SMILES:   O(C)c1cc(C)c(cc1C1NCCc2c1[nH]c1c2cc(OC)cc1)C
InChI:   InChI=1/C21H24N2O2/c1-12-9-17(19(25-4)10-13(12)2)20-21-15(7-8-22-20)16-11-14(24-3)5-6-18(16)23-21/h5-6,9-11,20,22-23H,7-8H2,1-4H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -4.56857  SlogP: 4.13251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176341  Sterimol/B1: 2.34073  Sterimol/B2: 4.94341  Sterimol/B3: 5.63129
  Sterimol/B4: 7.62608  Sterimol/L: 16.4938 
 
 Surface and Volume Properties
  Accessible surface: 603.948  Positive charged surface: 440.93  Negative charged surface: 157.451  Volume: 338.875
  Hydrophobic surface: 569.743  Hydrophilic surface: 34.205
 
 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


MMs03064084
PUBCHEM-ZINC03736659