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PUBCHEM-ZINC03738072

 MMsINC code: MMs03065101
Type: Neutral
Formula: C20H22N2O
SMILES:   O(CCC)c1ccc(cc1)C1NCCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C20H22N2O/c1-2-13-23-15-9-7-14(8-10-15)19-20-17(11-12-21-19)16-5-3-4-6-18(16)22-20/h3-10,19,21-22H,2,11-13H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.409 g/mol  logS: -4.09933  SlogP: 4.28727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10084  Sterimol/B1: 2.23123  Sterimol/B2: 4.81128  Sterimol/B3: 5.94975
  Sterimol/B4: 6.39619  Sterimol/L: 16.9798 
 
 Surface and Volume Properties
  Accessible surface: 584.536  Positive charged surface: 389.261  Negative charged surface: 189.733  Volume: 316.875
  Hydrophobic surface: 523.304  Hydrophilic surface: 61.232
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03065102
PUBCHEM-ZINC03738072