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NCID-ZINC01708687

 MMsINC code: MMs02336475
Type: Neutral
Formula: C16H20N2O2
SMILES:   O(C(=O)C1CCCN(C)C1c1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C16H20N2O2/c1-18-9-5-7-12(16(19)20-2)15(18)13-10-17-14-8-4-3-6-11(13)14/h3-4,6,8,10,12,15,17H,5,7,9H2,1-2H3/t12-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.348 g/mol  logS: -2.26326  SlogP: 2.8193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285342  Sterimol/B1: 2.52859  Sterimol/B2: 2.84788  Sterimol/B3: 5.49014
  Sterimol/B4: 8.82396  Sterimol/L: 12.179 
 
 Surface and Volume Properties
  Accessible surface: 492.425  Positive charged surface: 373.571  Negative charged surface: 118.574  Volume: 275
  Hydrophobic surface: 430.145  Hydrophilic surface: 62.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02336476
NCID-ZINC01708687