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IBS-ZINC02114503

 MMsINC code: MMs01788399
Type: Neutral
Formula: C19H22N4O2
SMILES:   O1CCN(CC1)CCCNC(=O)c1ncc2[nH]c3c(c2c1)cccc3
InChI:   InChI=1/C19H22N4O2/c24-19(20-6-3-7-23-8-10-25-11-9-23)17-12-15-14-4-1-2-5-16(14)22-18(15)13-21-17/h1-2,4-5,12-13,22H,3,6-11H2,(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.411 g/mol  logS: -2.95351  SlogP: 2.1682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013501  Sterimol/B1: 2.49577  Sterimol/B2: 3.02368  Sterimol/B3: 3.30451
  Sterimol/B4: 5.876  Sterimol/L: 21.3128 
 
 Surface and Volume Properties
  Accessible surface: 629.811  Positive charged surface: 457.512  Negative charged surface: 161.443  Volume: 329.375
  Hydrophobic surface: 529.842  Hydrophilic surface: 99.969
 
 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


MMs01788400
IBS-ZINC02114503