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CHEMBRIDGE-ZINC04868231

 MMsINC code: MMs00806298
Type: Neutral
Formula: C19H23N3O3
SMILES:   O(CCC)c1cc(ccc1)C(=O)NCCCNC(=O)c1ccncc1
InChI:   InChI=1/C19H23N3O3/c1-2-13-25-17-6-3-5-16(14-17)19(24)22-10-4-9-21-18(23)15-7-11-20-12-8-15/h3,5-8,11-12,14H,2,4,9-10,13H2,1H3,(H,21,23)(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.411 g/mol  logS: -2.99447  SlogP: 2.4203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00509934  Sterimol/B1: 2.37596  Sterimol/B2: 2.37606  Sterimol/B3: 4.30972
  Sterimol/B4: 4.44338  Sterimol/L: 24.2667 
 
 Surface and Volume Properties
  Accessible surface: 669.072  Positive charged surface: 465.519  Negative charged surface: 203.553  Volume: 339.75
  Hydrophobic surface: 536.354  Hydrophilic surface: 132.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.