MMsINC Database Search


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MMsINC code: MMs00303324

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O=C1C(C(=O)C)C(N(Cc2cccnc2)C1=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C21H22N2O3/c1-13(2)16-6-8-17(9-7-16)19-18(14(3)24)20(25)21(26)23(19)12-15-5-4-10-22-11-15/h4-11,13,18-19H,12H2,1-3H3/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8903 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.01452	SlogP: 3.4247	Reactive groups: 0

Topological Properties
Globularity: 0.208932	Sterimol/B1: 2.89927	Sterimol/B2: 4.71495	Sterimol/B3: 4.9962
Sterimol/B4: 7.40263	Sterimol/L: 12.6553

Surface and Volume Properties
Accessible surface: 533.015	Positive charged surface: 348.909	Negative charged surface: 184.106	Volume: 342
Hydrophobic surface: 382.712	Hydrophilic surface: 150.303

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00303325
ASINEX-ZINC04095209