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PUBCHEM-ZINC03729153

 MMsINC code: MMs03060188
Type: Neutral
Formula: C21H28N2O2
SMILES:   O(C)c1ccc(OC)cc1C(N1CCNCC1)c1cc(ccc1C)C
InChI:   InChI=1/C21H28N2O2/c1-15-5-6-16(2)18(13-15)21(23-11-9-22-10-12-23)19-14-17(24-3)7-8-20(19)25-4/h5-8,13-14,21-22H,9-12H2,1-4H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.467 g/mol  logS: -3.98861  SlogP: 3.41074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.528676  Sterimol/B1: 2.33528  Sterimol/B2: 4.95199  Sterimol/B3: 6.19259
  Sterimol/B4: 10.5175  Sterimol/L: 12.5504 
 
 Surface and Volume Properties
  Accessible surface: 603.688  Positive charged surface: 477.174  Negative charged surface: 126.514  Volume: 352.875
  Hydrophobic surface: 561.272  Hydrophilic surface: 42.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03060189
PUBCHEM-ZINC03729153