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MMsINC code: MMs03407659

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

OC(=O)C(NC(=O)c1cc(nc2c1cccc2)-c1ccccc1)C(C)C

InChI:

InChI=1/C21H20N2O3/c1-13(2)19(21(25)26)23-20(24)16-12-18(14-8-4-3-5-9-14)22-17-11-7-6-10-15(16)17/h3-13,19H,1-2H3,(H,23,24)(H,25,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.968 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -5.24132	SlogP: 3.7408	Reactive groups: 0

Topological Properties
Globularity: 0.0447938	Sterimol/B1: 3.28809	Sterimol/B2: 3.98731	Sterimol/B3: 4.44574
Sterimol/B4: 9.25268	Sterimol/L: 14.9685

Surface and Volume Properties
Accessible surface: 612.34	Positive charged surface: 334.712	Negative charged surface: 265.155	Volume: 337.25
Hydrophobic surface: 455.55	Hydrophilic surface: 156.79

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03407660
PUBCHEM-ZINC05835200