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PUBCHEM-ZINC06381049

 MMsINC code: MMs03695260
Type: Neutral
Formula: C16H23N3O
SMILES:   O=C1N2c3c(CN(CC2CCC)CCC)cccc3N1
InChI:   InChI=1/C16H23N3O/c1-3-6-13-11-18(9-4-2)10-12-7-5-8-14-15(12)19(13)16(20)17-14/h5,7-8,13H,3-4,6,9-11H2,1-2H3,(H,17,20)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.38 g/mol  logS: -3.09403  SlogP: 3.6992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789512  Sterimol/B1: 2.24654  Sterimol/B2: 3.06384  Sterimol/B3: 3.43119
  Sterimol/B4: 9.02549  Sterimol/L: 12.7369 
 
 Surface and Volume Properties
  Accessible surface: 516.185  Positive charged surface: 374.844  Negative charged surface: 141.341  Volume: 280.25
  Hydrophobic surface: 393.329  Hydrophilic surface: 122.856
 
 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


MMs03695261
PUBCHEM-ZINC06381049