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NCID-ZINC01654527

 MMsINC code: MMs02293213
Type: Neutral
Formula: C14H18N2O2
SMILES:   O(C(=O)c1[nH]c2c(c1)cccc2)C(CN(C)C)C
InChI:   InChI=1/C14H18N2O2/c1-10(9-16(2)3)18-14(17)13-8-11-6-4-5-7-12(11)15-13/h4-8,10,15H,9H2,1-3H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.31 g/mol  logS: -2.43453  SlogP: 2.2748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100147  Sterimol/B1: 2.2857  Sterimol/B2: 2.49471  Sterimol/B3: 5.26672
  Sterimol/B4: 6.79477  Sterimol/L: 14.7949 
 
 Surface and Volume Properties
  Accessible surface: 511.84  Positive charged surface: 349.87  Negative charged surface: 155.994  Volume: 251.625
  Hydrophobic surface: 432.939  Hydrophilic surface: 78.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02293214
NCID-ZINC01654527