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IFLAB-ZINC04163796

 MMsINC code: MMs02023554
Type: Neutral
Formula: C18H25N3O2
SMILES:   O=C(C(=O)NCCN(CCCC)C)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C18H25N3O2/c1-4-5-11-21(3)12-10-19-18(23)17(22)16-13(2)20-15-9-7-6-8-14(15)16/h6-9,20H,4-5,10-12H2,1-3H3,(H,19,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.417 g/mol  logS: -3.40774  SlogP: 2.50712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294656  Sterimol/B1: 2.26269  Sterimol/B2: 4.579  Sterimol/B3: 5.13767
  Sterimol/B4: 5.3296  Sterimol/L: 20.2815 
 
 Surface and Volume Properties
  Accessible surface: 630.535  Positive charged surface: 430.847  Negative charged surface: 195.395  Volume: 324.625
  Hydrophobic surface: 508.255  Hydrophilic surface: 122.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02023555
IFLAB-ZINC04163796