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NCID-ZINC01638865

 MMsINC code: MMs02281226
Type: Neutral
Formula: C19H21N3O3
SMILES:   O=C1N(c2c3c(ccc2)cccc3)C(=O)N(CCN(CC)CC)C1=O
InChI:   InChI=1/C19H21N3O3/c1-3-20(4-2)12-13-21-17(23)18(24)22(19(21)25)16-11-7-9-14-8-5-6-10-15(14)16/h5-11H,3-4,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.395 g/mol  logS: -4.56986  SlogP: 2.4768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10468  Sterimol/B1: 3.46121  Sterimol/B2: 3.50306  Sterimol/B3: 5.61835
  Sterimol/B4: 6.21881  Sterimol/L: 15.7195 
 
 Surface and Volume Properties
  Accessible surface: 595.389  Positive charged surface: 350.754  Negative charged surface: 236.738  Volume: 327.5
  Hydrophobic surface: 444.486  Hydrophilic surface: 150.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02281227
NCID-ZINC01638865