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NCID-ZINC01714875

 MMsINC code: MMs02340919
Type: Ionized
Formula: C17H24N3O+
SMILES:   O=C(N(C)C)C[NH+]1CCCCC1c1[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/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.399 g/mol  logS: -2.49549  SlogP: 1.4615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183477  Sterimol/B1: 2.86848  Sterimol/B2: 2.90515  Sterimol/B3: 5.04215
  Sterimol/B4: 7.38593  Sterimol/L: 13.6779 
 
 Surface and Volume Properties
  Accessible surface: 519.058  Positive charged surface: 407.061  Negative charged surface: 109.658  Volume: 302.125
  Hydrophobic surface: 481.711  Hydrophilic surface: 37.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02340918
NCID-ZINC01714875