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PUBCHEM-ZINC03737834

 MMsINC code: MMs03064913
Type: Neutral
Formula: C20H22N2O
SMILES:   O(C)c1cc(CC)c(cc1)C1NCCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C20H22N2O/c1-3-13-12-14(23-2)8-9-15(13)19-20-17(10-11-21-19)16-6-4-5-7-18(16)22-20/h4-9,12,19,21-22H,3,10-11H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.409 g/mol  logS: -4.55949  SlogP: 4.06944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284372  Sterimol/B1: 2.48066  Sterimol/B2: 4.22056  Sterimol/B3: 6.4052
  Sterimol/B4: 7.28487  Sterimol/L: 15.2428 
 
 Surface and Volume Properties
  Accessible surface: 558.449  Positive charged surface: 381.22  Negative charged surface: 171.428  Volume: 313
  Hydrophobic surface: 504.242  Hydrophilic surface: 54.207
 
 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


MMs03064914
PUBCHEM-ZINC03737834