MMsINC Database Search


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MMsINC code: MMs01280901

Type: Neutral
Formula: C₁₉H₂₃ClN₃O₃+

SMILES:

Clc1ccccc1NC(=O)C[NH+](CC(=O)c1[nH]c(C)c(C(=O)C)c1C)C

InChI:

InChI=1/C19H22ClN3O3/c1-11-18(13(3)24)12(2)21-19(11)16(25)9-23(4)10-17(26)22-15-8-6-5-7-14(15)20/h5-8,21H,9-10H2,1-4H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.458 kcal/mol

Physical Properties
Molecular Weight: 376.864 g/mol	logS: -3.67628	SlogP: 1.82364	Reactive groups: 0

Topological Properties
Globularity: 0.0236735	Sterimol/B1: 1.969	Sterimol/B2: 2.18073	Sterimol/B3: 4.40491
Sterimol/B4: 7.27045	Sterimol/L: 20.6591

Surface and Volume Properties
Accessible surface: 666.016	Positive charged surface: 387.482	Negative charged surface: 278.534	Volume: 360.75
Hydrophobic surface: 521.471	Hydrophilic surface: 144.545

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01280902
ENAMINE-ZINC02658998