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CHEMDIV-ZINC00104402

 MMsINC code: MMs00832894
Type: Neutral
Formula: C19H25N3O
SMILES:   O=C(Nc1c2c(nc(CC)c1C)cccc2)CN1CCCCC1
InChI:   InChI=1/C19H25N3O/c1-3-16-14(2)19(15-9-5-6-10-17(15)20-16)21-18(23)13-22-11-7-4-8-12-22/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3,(H,20,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.429 g/mol  logS: -3.50318  SlogP: 3.52999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856723  Sterimol/B1: 2.44644  Sterimol/B2: 3.41938  Sterimol/B3: 4.04702
  Sterimol/B4: 9.17374  Sterimol/L: 14.9743 
 
 Surface and Volume Properties
  Accessible surface: 584.306  Positive charged surface: 416.766  Negative charged surface: 162.85  Volume: 322.875
  Hydrophobic surface: 522.221  Hydrophilic surface: 62.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00832895
CHEMDIV-ZINC00104402