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MMsINC code: MMs02586951

Type: Tautomer
Formula: C₁₉H₂₁N₃O₃

SMILES:

O=C1C(C(=O)c2ccccc2)C(N(CCN(C)C)C1=O)c1[nH]ccc1

InChI:

InChI=1/C19H21N3O3/c1-21(2)11-12-22-16(14-9-6-10-20-14)15(18(24)19(22)25)17(23)13-7-4-3-5-8-13/h3-10,15-16,20H,11-12H2,1-2H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3284 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -2.25497	SlogP: 1.6233	Reactive groups: 0

Topological Properties
Globularity: 0.153795	Sterimol/B1: 3.28798	Sterimol/B2: 4.68959	Sterimol/B3: 4.76871
Sterimol/B4: 7.53697	Sterimol/L: 15.9126

Surface and Volume Properties
Accessible surface: 570.056	Positive charged surface: 379.071	Negative charged surface: 190.985	Volume: 325.875
Hydrophobic surface: 437.912	Hydrophilic surface: 132.144

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02586950
OTAVA-ZINC05012036