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IBS-ZINC01871551

 MMsINC code: MMs01779340
Type: Neutral
Formula: C15H18N2O2
SMILES:   O(C(=O)C1NC(c2[nH]c3c(c2C1)cccc3)(C)C)C
InChI:   InChI=1/C15H18N2O2/c1-15(2)13-10(8-12(17-15)14(18)19-3)9-6-4-5-7-11(9)16-13/h4-7,12,16-17H,8H2,1-3H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.321 g/mol  logS: -2.81466  SlogP: 2.40177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809818  Sterimol/B1: 2.13122  Sterimol/B2: 2.8544  Sterimol/B3: 4.82224
  Sterimol/B4: 7.47716  Sterimol/L: 14.4182 
 
 Surface and Volume Properties
  Accessible surface: 489.684  Positive charged surface: 326.716  Negative charged surface: 157.484  Volume: 254.75
  Hydrophobic surface: 388.458  Hydrophilic surface: 101.226
 
 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


MMs01779341
IBS-ZINC01871551