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IBS-ZINC00489396

 MMsINC code: MMs01737832
Type: Neutral
Formula: C14H18N2O2
SMILES:   O(C(=O)c1[nH]c2c(cccc2)c1CN(C)C)CC
InChI:   InChI=1/C14H18N2O2/c1-4-18-14(17)13-11(9-16(2)3)10-7-5-6-8-12(10)15-13/h5-8,15H,4,9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.31 g/mol  logS: -2.40809  SlogP: 2.6726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581922  Sterimol/B1: 3.19366  Sterimol/B2: 3.21622  Sterimol/B3: 4.77829
  Sterimol/B4: 6.68924  Sterimol/L: 14.1796 
 
 Surface and Volume Properties
  Accessible surface: 490.488  Positive charged surface: 364.975  Negative charged surface: 122.807  Volume: 252.125
  Hydrophobic surface: 404.171  Hydrophilic surface: 86.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01737833
IBS-ZINC00489396