MMsINC Database Search


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MMsINC code: MMs00382466

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

o1cccc1CNC(=O)/C(/NC(=O)c1ccc(cc1)C)=C/c1cccnc1

InChI:

InChI=1/C21H19N3O3/c1-15-6-8-17(9-7-15)20(25)24-19(12-16-4-2-10-22-13-16)21(26)23-14-18-5-3-11-27-18/h2-13H,14H2,1H3,(H,23,26)(H,24,25)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.358 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -4.7781	SlogP: 3.33672	Reactive groups: 0

Topological Properties
Globularity: 0.0643735	Sterimol/B1: 3.36607	Sterimol/B2: 4.18017	Sterimol/B3: 5.53797
Sterimol/B4: 6.22742	Sterimol/L: 17.008

Surface and Volume Properties
Accessible surface: 638.188	Positive charged surface: 377.88	Negative charged surface: 260.307	Volume: 348.75
Hydrophobic surface: 549.032	Hydrophilic surface: 89.156

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.