MMsINC Database Search


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MMsINC code: MMs02624309

Type: Ionized
Formula: C₂₂H₂₄ClN₂O₃+

SMILES:

Clc1ccc(cc1)C1N(CC[NH+](C)C)C(=O)C(O)=C1C(=O)c1ccc(cc1)C

InChI:

InChI=1/C22H23ClN2O3/c1-14-4-6-16(7-5-14)20(26)18-19(15-8-10-17(23)11-9-15)25(13-12-24(2)3)22(28)21(18)27/h4-11,19,27H,12-13H2,1-3H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0521 kcal/mol

Physical Properties
Molecular Weight: 399.898 g/mol	logS: -4.94431	SlogP: 2.46672	Reactive groups: 1

Topological Properties
Globularity: 0.166955	Sterimol/B1: 2.12258	Sterimol/B2: 5.99182	Sterimol/B3: 6.44668
Sterimol/B4: 6.63902	Sterimol/L: 16.2139

Surface and Volume Properties
Accessible surface: 654.665	Positive charged surface: 416.314	Negative charged surface: 238.351	Volume: 385.25
Hydrophobic surface: 492.371	Hydrophilic surface: 162.294

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02624305
PHARMEK-ZINC04310853