MMsINC Database Search


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MMsINC code: MMs02651982

Type: Neutral
Formula: C₂₁H₁₈N₂O₃

SMILES:

O=C1N(CC)C(=O)C2C1C1(N(C)C2=O)c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C21H18N2O3/c1-3-23-19(25)16-17(20(23)26)21(22(2)18(16)24)14-10-6-4-8-12(14)13-9-5-7-11-15(13)21/h4-11,16-17H,3H2,1-2H3/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3838 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -4.56554	SlogP: 2.3152	Reactive groups: 0

Topological Properties
Globularity: 0.341406	Sterimol/B1: 2.39018	Sterimol/B2: 4.09189	Sterimol/B3: 6.92595
Sterimol/B4: 7.18257	Sterimol/L: 13.3379

Surface and Volume Properties
Accessible surface: 552.246	Positive charged surface: 324.571	Negative charged surface: 224.755	Volume: 324.375
Hydrophobic surface: 430.239	Hydrophilic surface: 122.007

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.