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IBS-ZINC05186123

 MMsINC code: MMs01928343
Type: Neutral
Formula: C22H22N2O2
SMILES:   O=C1CCN(CC(=O)c2c3c([nH]c2)cccc3)C(C1C)c1ccccc1
InChI:   InChI=1/C22H22N2O2/c1-15-20(25)11-12-24(22(15)16-7-3-2-4-8-16)14-21(26)18-13-23-19-10-6-5-9-17(18)19/h2-10,13,15,22-23H,11-12,14H2,1H3/t15-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.43 g/mol  logS: -4.09128  SlogP: 4.0983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111229  Sterimol/B1: 2.57408  Sterimol/B2: 4.55128  Sterimol/B3: 5.01709
  Sterimol/B4: 7.23867  Sterimol/L: 15.0817 
 
 Surface and Volume Properties
  Accessible surface: 592.006  Positive charged surface: 343.139  Negative charged surface: 243.463  Volume: 343
  Hydrophobic surface: 474.388  Hydrophilic surface: 117.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01928344
IBS-ZINC05186123