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MMsINC code: MMs01581933

Type: Neutral
Formula: C₁₉H₁₉ClN₃O₃+

SMILES:

Clc1cc(ccc1)C[NH+](CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)C

InChI:

InChI=1/C19H18ClN3O3/c1-21(11-15-8-5-9-16(20)10-15)13-23-18(25)17(24)22(19(23)26)12-14-6-3-2-4-7-14/h2-10H,11-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.744837 kcal/mol

Physical Properties
Molecular Weight: 372.832 g/mol	logS: -4.1649	SlogP: 1.836	Reactive groups: 0

Topological Properties
Globularity: 0.078557	Sterimol/B1: 3.12519	Sterimol/B2: 3.77299	Sterimol/B3: 4.37223
Sterimol/B4: 8.16054	Sterimol/L: 16.6791

Surface and Volume Properties
Accessible surface: 616.9	Positive charged surface: 341.289	Negative charged surface: 275.611	Volume: 345.875
Hydrophobic surface: 483.488	Hydrophilic surface: 133.412

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01581934
ENAMINE-ZINC05067779