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PUBCHEM-ZINC03725998

 MMsINC code: MMs03058208
Type: Neutral
Formula: C21H28N2O2
SMILES:   O(CC)c1ccc(cc1OC)C(N1CCNCC1)c1ccc(cc1)C
InChI:   InChI=1/C21H28N2O2/c1-4-25-19-10-9-18(15-20(19)24-3)21(23-13-11-22-12-14-23)17-7-5-16(2)6-8-17/h5-10,15,21-22H,4,11-14H2,1-3H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.467 g/mol  logS: -3.8419  SlogP: 3.49242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261531  Sterimol/B1: 2.49929  Sterimol/B2: 5.82155  Sterimol/B3: 6.92419
  Sterimol/B4: 7.40689  Sterimol/L: 14.7102 
 
 Surface and Volume Properties
  Accessible surface: 633.717  Positive charged surface: 492.227  Negative charged surface: 141.49  Volume: 356.75
  Hydrophobic surface: 566.215  Hydrophilic surface: 67.502
 
 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


MMs03058209
PUBCHEM-ZINC03725998