MMsINC Database Search


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MMsINC code: MMs00175304

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O=C1N(CC(=O)NC(C)c2ccccc2)C(=CC(COC)=C1C#N)C

InChI:

InChI=1/C19H21N3O3/c1-13-9-16(12-25-3)17(10-20)19(24)22(13)11-18(23)21-14(2)15-7-5-4-6-8-15/h4-9,14H,11-12H2,1-3H3,(H,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1392 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -3.69738	SlogP: 2.17188	Reactive groups: 0

Topological Properties
Globularity: 0.0589454	Sterimol/B1: 2.29844	Sterimol/B2: 3.53951	Sterimol/B3: 4.12428
Sterimol/B4: 7.36963	Sterimol/L: 19.0358

Surface and Volume Properties
Accessible surface: 613.134	Positive charged surface: 391.327	Negative charged surface: 221.808	Volume: 334
Hydrophobic surface: 468.978	Hydrophilic surface: 144.156

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.