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CHEMBLOCK-ZINC00705228

MMsINC code: MMs00506395

Type: Ionized
Formula: C₂₂H₂₅N₂O₃-

SMILES:

O=C(Nc1ccc(Nc2ccccc2)cc1)C1CCC(C(=O)[O-])(C)C1(C)C

InChI:

InChI=1/C22H26N2O3/c1-21(2)18(13-14-22(21,3)20(26)27)19(25)24-17-11-9-16(10-12-17)23-15-7-5-4-6-8-15/h4-12,18,23H,13-14H2,1-3H3,(H,24,25)(H,26,27)/p-1/t18-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.758 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 365.453 g/mol	logS: -4.9629	SlogP: 3.5611	Reactive groups: 0

Topological Properties
Globularity: 0.0591578	Sterimol/B1: 3.07196	Sterimol/B2: 3.27705	Sterimol/B3: 5.39346
Sterimol/B4: 5.48836	Sterimol/L: 18.8451

Surface and Volume Properties
Accessible surface: 618.179	Positive charged surface: 368.845	Negative charged surface: 249.333	Volume: 366.125
Hydrophobic surface: 490.478	Hydrophilic surface: 127.701

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

MMs00506394
CHEMBLOCK-ZINC00705228