MMsINC Database Search


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MMsINC code: MMs01553086

Type: Ionized
Formula: C₂₂H₂₅ClN₃O₂+

SMILES:

Clc1ccccc1N1C(=O)/C(/c2c(cccc2)C1=O)=C\NCC[NH+](CC)CC

InChI:

InChI=1/C22H24ClN3O2/c1-3-25(4-2)14-13-24-15-18-16-9-5-6-10-17(16)21(27)26(22(18)28)20-12-8-7-11-19(20)23/h5-12,15,24H,3-4,13-14H2,1-2H3/p+1/b18-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.038 kcal/mol

Physical Properties
Molecular Weight: 398.914 g/mol	logS: -5.0699	SlogP: 2.3822	Reactive groups: 0

Topological Properties
Globularity: 0.0595415	Sterimol/B1: 2.87499	Sterimol/B2: 5.11251	Sterimol/B3: 6.04135
Sterimol/B4: 8.19916	Sterimol/L: 16.2699

Surface and Volume Properties
Accessible surface: 687.263	Positive charged surface: 407.525	Negative charged surface: 279.738	Volume: 392.75
Hydrophobic surface: 576.993	Hydrophilic surface: 110.27

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

MMs01553084
ENAMINE-ZINC04820212