MMsINC Database Search


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MMsINC code: MMs00816736

Type: Neutral
Formula: C₂₁H₁₇N₃O₄

SMILES:

o1cccc1C(=O)N\C(=C/c1cccnc1)\C(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C21H17N3O4/c1-14(25)16-6-2-7-17(12-16)23-20(26)18(11-15-5-3-9-22-13-15)24-21(27)19-8-4-10-28-19/h2-13H,1H3,(H,23,26)(H,24,27)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.025 kcal/mol

Physical Properties
Molecular Weight: 375.384 g/mol	logS: -4.67241	SlogP: 3.2868	Reactive groups: 0

Topological Properties
Globularity: 0.0467237	Sterimol/B1: 2.95448	Sterimol/B2: 3.48742	Sterimol/B3: 4.1524
Sterimol/B4: 9.32687	Sterimol/L: 16.8715

Surface and Volume Properties
Accessible surface: 629.56	Positive charged surface: 363.117	Negative charged surface: 266.444	Volume: 349.75
Hydrophobic surface: 521.13	Hydrophilic surface: 108.43

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.