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PUBCHEM-ZINC03737715

 MMsINC code: MMs03064807
Type: Neutral
Formula: C20H22N2O
SMILES:   O(C)c1c(cc(cc1C)C)C1NCCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C20H22N2O/c1-12-10-13(2)20(23-3)16(11-12)18-19-15(8-9-21-18)14-6-4-5-7-17(14)22-19/h4-7,10-11,18,21-22H,8-9H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.409 g/mol  logS: -4.20474  SlogP: 4.12391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263785  Sterimol/B1: 2.43752  Sterimol/B2: 3.46959  Sterimol/B3: 6.7821
  Sterimol/B4: 7.47689  Sterimol/L: 13.688 
 
 Surface and Volume Properties
  Accessible surface: 561.51  Positive charged surface: 387.856  Negative charged surface: 168.188  Volume: 314.5
  Hydrophobic surface: 532.965  Hydrophilic surface: 28.545
 
 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


MMs03064808
PUBCHEM-ZINC03737715