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NCID-ZINC01681051

 MMsINC code: MMs02315035
Type: Neutral
Formula: C14H18N2O2
SMILES:   O1CCOC1(C(N)Cc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C14H18N2O2/c1-14(17-6-7-18-14)13(15)8-10-9-16-12-5-3-2-4-11(10)12/h2-5,9,13,16H,6-8,15H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.31 g/mol  logS: -2.21846  SlogP: 1.80067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142026  Sterimol/B1: 2.14569  Sterimol/B2: 4.51156  Sterimol/B3: 4.51646
  Sterimol/B4: 5.69249  Sterimol/L: 13.2264 
 
 Surface and Volume Properties
  Accessible surface: 467.099  Positive charged surface: 323.499  Negative charged surface: 139.576  Volume: 246.25
  Hydrophobic surface: 350.004  Hydrophilic surface: 117.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02315036
NCID-ZINC01681051