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NCID-ZINC01593989

 MMsINC code: MMs02248355
Type: Neutral
Formula: C19H27N3O
SMILES:   OC(CN(CCC)CCC)c1cnc(nc1C)-c1ccccc1
InChI:   InChI=1/C19H27N3O/c1-4-11-22(12-5-2)14-18(23)17-13-20-19(21-15(17)3)16-9-7-6-8-10-16/h6-10,13,18,23H,4-5,11-12,14H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.445 g/mol  logS: -4.01366  SlogP: 3.70292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506351  Sterimol/B1: 2.09579  Sterimol/B2: 3.36744  Sterimol/B3: 4.16826
  Sterimol/B4: 7.57183  Sterimol/L: 18.5342 
 
 Surface and Volume Properties
  Accessible surface: 608.302  Positive charged surface: 412.857  Negative charged surface: 189.452  Volume: 334.25
  Hydrophobic surface: 503.801  Hydrophilic surface: 104.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02248356
NCID-ZINC01593989