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NCID-ZINC01714875

 MMsINC code: MMs02340918
Type: Neutral
Formula: C17H23N3O
SMILES:   O=C(N(C)C)CN1CCCCC1c1[nH]c2c(c1)cccc2
InChI:   InChI=1/C17H23N3O/c1-19(2)17(21)12-20-10-6-5-9-16(20)15-11-13-7-3-4-8-14(13)18-15/h3-4,7-8,11,16,18H,5-6,9-10,12H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.391 g/mol  logS: -2.51988  SlogP: 2.8786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140543  Sterimol/B1: 2.49522  Sterimol/B2: 3.18855  Sterimol/B3: 4.03657
  Sterimol/B4: 9.7649  Sterimol/L: 13.4429 
 
 Surface and Volume Properties
  Accessible surface: 545.702  Positive charged surface: 409.633  Negative charged surface: 130.771  Volume: 294.25
  Hydrophobic surface: 511.566  Hydrophilic surface: 34.136
 
 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


MMs02340919
NCID-ZINC01714875