MMsINC Database Search


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MMsINC code: MMs02799668

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O1c2c(N(CC(=O)Nc3ncc(cc3)C)C(=O)C1C(C)C)cccc2

InChI:

InChI=1/C19H21N3O3/c1-12(2)18-19(24)22(14-6-4-5-7-15(14)25-18)11-17(23)21-16-9-8-13(3)10-20-16/h4-10,12,18H,11H2,1-3H3,(H,20,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.2 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -3.62097	SlogP: 2.77872	Reactive groups: 0

Topological Properties
Globularity: 0.104173	Sterimol/B1: 2.41206	Sterimol/B2: 3.96743	Sterimol/B3: 5.47244
Sterimol/B4: 5.95274	Sterimol/L: 17.171

Surface and Volume Properties
Accessible surface: 589.545	Positive charged surface: 380.077	Negative charged surface: 209.468	Volume: 324.75
Hydrophobic surface: 457.923	Hydrophilic surface: 131.622

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.