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NCID-ZINC01670315

 MMsINC code: MMs02306360
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6254 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: 0.104908  Sterimol/B1: 2.24112  Sterimol/B2: 2.3949  Sterimol/B3: 4.77456
  Sterimol/B4: 8.03953  Sterimol/L: 13.2797 
 
 Surface and Volume Properties
  Accessible surface: 505.381  Positive charged surface: 361.473  Negative charged surface: 139.187  Volume: 267.75
  Hydrophobic surface: 421.029  Hydrophilic surface: 84.352
 
 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


MMs02306361
NCID-ZINC01670315