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MMsINC code: MMs00958278

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

OC(=O)c1n(c2c(cc(cc2)C)c1CC(=O)Nc1ccccc1CC)C

InChI:

InChI=1/C21H22N2O3/c1-4-14-7-5-6-8-17(14)22-19(24)12-16-15-11-13(2)9-10-18(15)23(3)20(16)21(25)26/h5-11H,4,12H2,1-3H3,(H,22,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2309 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.87218	SlogP: 4.28766	Reactive groups: 0

Topological Properties
Globularity: 0.137513	Sterimol/B1: 2.40255	Sterimol/B2: 5.48209	Sterimol/B3: 6.71812
Sterimol/B4: 7.06639	Sterimol/L: 14.9863

Surface and Volume Properties
Accessible surface: 612.922	Positive charged surface: 395.83	Negative charged surface: 213.753	Volume: 342.875
Hydrophobic surface: 492.906	Hydrophilic surface: 120.016

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00958279
CHEMDIV-ZINC04821822