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PUBCHEM-ZINC02037395

 MMsINC code: MMs02861906
Type: Neutral
Formula: C15H22N2O
SMILES:   OC(CN(C)C)c1c2c(n(c1)C(C)C)cccc2
InChI:   InChI=1/C15H22N2O/c1-11(2)17-9-13(15(18)10-16(3)4)12-7-5-6-8-14(12)17/h5-9,11,15,18H,10H2,1-4H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.354 g/mol  logS: -1.89212  SlogP: 3.0082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106627  Sterimol/B1: 2.36426  Sterimol/B2: 2.58844  Sterimol/B3: 4.80614
  Sterimol/B4: 7.64685  Sterimol/L: 13.3731 
 
 Surface and Volume Properties
  Accessible surface: 501.059  Positive charged surface: 358.519  Negative charged surface: 138.584  Volume: 267.875
  Hydrophobic surface: 415.475  Hydrophilic surface: 85.584
 
 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


MMs02861907
PUBCHEM-ZINC02037395