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NCID-ZINC01620354

 MMsINC code: MMs02268578
Type: Neutral
Formula: C15H18N2O2
SMILES:   O(C(=O)C1NC(c2[nH]c3c(c2C1)cccc3)CC)C
InChI:   InChI=1/C15H18N2O2/c1-3-11-14-10(8-13(16-11)15(18)19-2)9-6-4-5-7-12(9)17-14/h4-7,11,13,16-17H,3,8H2,1-2H3/t11-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.321 g/mol  logS: -2.68922  SlogP: 2.40177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060821  Sterimol/B1: 2.21847  Sterimol/B2: 2.50633  Sterimol/B3: 3.67483
  Sterimol/B4: 8.05464  Sterimol/L: 14.4034 
 
 Surface and Volume Properties
  Accessible surface: 499.546  Positive charged surface: 342.582  Negative charged surface: 151.19  Volume: 258.125
  Hydrophobic surface: 401.928  Hydrophilic surface: 97.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02268579
NCID-ZINC01620354