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MMsINC code: MMs00761596

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O=C1C(C(=O)c2ccccc2)C(N(CCO)C1=O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H22N2O4/c1-22(2)16-10-8-14(9-11-16)18-17(19(25)15-6-4-3-5-7-15)20(26)21(27)23(18)12-13-24/h3-11,17-18,24H,12-13H2,1-2H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.455 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -3.48581	SlogP: 1.7919	Reactive groups: 0

Topological Properties
Globularity: 0.144845	Sterimol/B1: 2.43711	Sterimol/B2: 3.25602	Sterimol/B3: 5.41963
Sterimol/B4: 9.42817	Sterimol/L: 15.1968

Surface and Volume Properties
Accessible surface: 629.936	Positive charged surface: 413.184	Negative charged surface: 216.753	Volume: 351.625
Hydrophobic surface: 493.993	Hydrophilic surface: 135.943

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00761597
CHEMBRIDGE-ZINC04095387