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PUBCHEM-ZINC05162865

 MMsINC code: MMs03218397
Type: Neutral
Formula: C18H19N3O2
SMILES:   OCCNCCNC(=O)c1c2nc3c(cc2ccc1)cccc3
InChI:   InChI=1/C18H19N3O2/c22-11-10-19-8-9-20-18(23)15-6-3-5-14-12-13-4-1-2-7-16(13)21-17(14)15/h1-7,12,19,22H,8-11H2,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.369 g/mol  logS: -3.53063  SlogP: 1.6997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00940623  Sterimol/B1: 2.44173  Sterimol/B2: 2.88313  Sterimol/B3: 3.44256
  Sterimol/B4: 7.93344  Sterimol/L: 18.8751 
 
 Surface and Volume Properties
  Accessible surface: 591.563  Positive charged surface: 389.776  Negative charged surface: 190.716  Volume: 306
  Hydrophobic surface: 466.375  Hydrophilic surface: 125.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03218398
PUBCHEM-ZINC05162865