MMsINC Database Search


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MMsINC code: MMs03396387

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

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

InChI:

InChI=1/C19H21N3O2/c1-13(2)18(15-7-5-4-6-8-15)21-22-19(24)16-9-11-17(12-10-16)20-14(3)23/h4-13H,1-3H3,(H,20,23)(H,22,24)/b21-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.225 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.4573	SlogP: 3.4351	Reactive groups: 0

Topological Properties
Globularity: 0.0296022	Sterimol/B1: 2.36841	Sterimol/B2: 3.79739	Sterimol/B3: 3.8394
Sterimol/B4: 6.99756	Sterimol/L: 17.9098

Surface and Volume Properties
Accessible surface: 600.602	Positive charged surface: 356.03	Negative charged surface: 244.572	Volume: 326.875
Hydrophobic surface: 462.091	Hydrophilic surface: 138.511

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.