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MMsINC code: MMs01867444

Type: Ionized
Formula: C₁₉H₂₅ClN₃O₃+

SMILES:

Clc1c2c([nH]c(C(OC)=O)c2NC(=O)C[NH+](C)C2CCCCC2)ccc1

InChI:

InChI=1/C19H24ClN3O3/c1-23(12-7-4-3-5-8-12)11-15(24)22-17-16-13(20)9-6-10-14(16)21-18(17)19(25)26-2/h6,9-10,12,21H,3-5,7-8,11H2,1-2H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5664 kcal/mol

Physical Properties
Molecular Weight: 378.88 g/mol	logS: -4.49045	SlogP: 2.3938	Reactive groups: 0

Topological Properties
Globularity: 0.0834743	Sterimol/B1: 2.3399	Sterimol/B2: 3.15909	Sterimol/B3: 5.92376
Sterimol/B4: 8.84115	Sterimol/L: 16.2346

Surface and Volume Properties
Accessible surface: 622.091	Positive charged surface: 446.524	Negative charged surface: 171.523	Volume: 359.25
Hydrophobic surface: 505.69	Hydrophilic surface: 116.401

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01867443
IBS-ZINC02447682