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MMsINC code: MMs00958273

Type: Ionized
Formula: C₂₂H₂₃N₂O₃-

SMILES:

O=C([O-])c1n(c2c(cc(cc2)C)c1CC(=O)Nc1ccc(cc1)C(C)C)C

InChI:

InChI=1/C22H24N2O3/c1-13(2)15-6-8-16(9-7-15)23-20(25)12-18-17-11-14(3)5-10-19(17)24(4)21(18)22(26)27/h5-11,13H,12H2,1-4H3,(H,23,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4905 kcal/mol

Physical Properties
Molecular Weight: 363.437 g/mol	logS: -5.9613	SlogP: 3.51399	Reactive groups: 0

Topological Properties
Globularity: 0.0834102	Sterimol/B1: 2.0695	Sterimol/B2: 3.63573	Sterimol/B3: 5.0701
Sterimol/B4: 8.76144	Sterimol/L: 17.8928

Surface and Volume Properties
Accessible surface: 638.152	Positive charged surface: 396.004	Negative charged surface: 237.321	Volume: 363.375
Hydrophobic surface: 510.284	Hydrophilic surface: 127.868

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00958272
CHEMDIV-ZINC04821802