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MMsINC code: MMs00838629

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

OC(=O)c1[nH]c2c(cccc2)c1CC(=O)N(CC)c1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6741 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.03892	SlogP: 4.02404	Reactive groups: 0

Topological Properties
Globularity: 0.184574	Sterimol/B1: 2.78051	Sterimol/B2: 3.84624	Sterimol/B3: 5.4387
Sterimol/B4: 8.05161	Sterimol/L: 15.5569

Surface and Volume Properties
Accessible surface: 620.143	Positive charged surface: 377.908	Negative charged surface: 237.893	Volume: 342.75
Hydrophobic surface: 452.476	Hydrophilic surface: 167.667

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

MMs00838630
CHEMDIV-ZINC00201583