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MMsINC code: MMs00369411

Type: Tautomer
Formula: C₂₀H₂₀ClN₃O₃

SMILES:

Clc1ccc(cc1)C(=O)C=1C(N(CCN(C)C)C(=O)C=1O)c1ccncc1

InChI:

InChI=1/C20H20ClN3O3/c1-23(2)11-12-24-17(13-7-9-22-10-8-13)16(19(26)20(24)27)18(25)14-3-5-15(21)6-4-14/h3-10,17,26H,11-12H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3122 kcal/mol

Physical Properties
Molecular Weight: 385.851 g/mol	logS: -3.23664	SlogP: 2.9704	Reactive groups: 1

Topological Properties
Globularity: 0.265444	Sterimol/B1: 3.53984	Sterimol/B2: 5.47964	Sterimol/B3: 7.03112
Sterimol/B4: 7.34435	Sterimol/L: 15.0805

Surface and Volume Properties
Accessible surface: 634.643	Positive charged surface: 405.278	Negative charged surface: 229.365	Volume: 358.625
Hydrophobic surface: 510.993	Hydrophilic surface: 123.65

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs00369410
ASINEX-ZINC04755558