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IFLAB-ZINC04062495

 MMsINC code: MMs02011250
Type: Neutral
Formula: C17H23N3O2
SMILES:   O=C(C(=O)NCCCN(C)C)c1c2c(n(C)c1C)cccc2
InChI:   InChI=1/C17H23N3O2/c1-12-15(13-8-5-6-9-14(13)20(12)4)16(21)17(22)18-10-7-11-19(2)3/h5-6,8-9H,7,10-11H2,1-4H3,(H,18,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.39 g/mol  logS: -2.45932  SlogP: 2.09652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348016  Sterimol/B1: 2.12937  Sterimol/B2: 3.39738  Sterimol/B3: 3.80853
  Sterimol/B4: 8.5054  Sterimol/L: 17.6742 
 
 Surface and Volume Properties
  Accessible surface: 595.014  Positive charged surface: 433.5  Negative charged surface: 157.579  Volume: 308.75
  Hydrophobic surface: 517.194  Hydrophilic surface: 77.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02011251
IFLAB-ZINC04062495