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PUBCHEM-ZINC03736462

 MMsINC code: MMs03063943
Type: Neutral
Formula: C22H26N2O
SMILES:   O(CC)c1cc2c3c([nH]c2cc1)C(NCC3)c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H26N2O/c1-4-25-17-9-10-20-19(13-17)18-11-12-23-21(22(18)24-20)16-7-5-15(6-8-16)14(2)3/h5-10,13-14,21,23-24H,4,11-12H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.463 g/mol  logS: -5.40192  SlogP: 5.02057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648348  Sterimol/B1: 2.59982  Sterimol/B2: 3.40846  Sterimol/B3: 4.93239
  Sterimol/B4: 7.87499  Sterimol/L: 18.7891 
 
 Surface and Volume Properties
  Accessible surface: 632.549  Positive charged surface: 438.268  Negative charged surface: 188.34  Volume: 351.875
  Hydrophobic surface: 530.162  Hydrophilic surface: 102.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03063944
PUBCHEM-ZINC03736462