MMsINC Database Search


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MMsINC code: MMs00850278

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O1c2c(N(CC(=O)NCc3cccnc3)C(=O)C1CC)cc(cc2)C

InChI:

InChI=1/C19H21N3O3/c1-3-16-19(24)22(15-9-13(2)6-7-17(15)25-16)12-18(23)21-11-14-5-4-8-20-10-14/h4-10,16H,3,11-12H2,1-2H3,(H,21,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9632 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -3.36543	SlogP: 2.47682	Reactive groups: 0

Topological Properties
Globularity: 0.0620145	Sterimol/B1: 2.36237	Sterimol/B2: 2.55264	Sterimol/B3: 4.89242
Sterimol/B4: 9.09957	Sterimol/L: 16.5292

Surface and Volume Properties
Accessible surface: 604.547	Positive charged surface: 413.443	Negative charged surface: 191.104	Volume: 329.75
Hydrophobic surface: 477.567	Hydrophilic surface: 126.98

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.