MMsINC Database Search


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MMsINC code: MMs03437284

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C(N\N=C(/C=C/c1ccccc1)\C)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C20H21N3O2/c1-3-19(24)21-18-13-11-17(12-14-18)20(25)23-22-15(2)9-10-16-7-5-4-6-8-16/h4-14H,3H2,1-2H3,(H,21,24)(H,23,25)/b10-9+,22-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.853 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.76135	SlogP: 3.8542	Reactive groups: 0

Topological Properties
Globularity: 0.0100673	Sterimol/B1: 2.55388	Sterimol/B2: 3.23138	Sterimol/B3: 3.85822
Sterimol/B4: 8.83862	Sterimol/L: 16.9462

Surface and Volume Properties
Accessible surface: 652.837	Positive charged surface: 366.843	Negative charged surface: 285.994	Volume: 338.25
Hydrophobic surface: 519.371	Hydrophilic surface: 133.466

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.