MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00369414

Type: Tautomer
Formula: C₂₀H₂₀ClN₃O₃

SMILES:

Clc1ccc(cc1)/C(/O)=C\1/C(N(CCN(C)C)C(=O)C/1=O)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/h3-10,17,25H,11-12H2,1-2H3/b18-16-/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.986 kcal/mol

Physical Properties
Molecular Weight: 385.851 g/mol	logS: -3.23664	SlogP: 2.8138	Reactive groups: 1

Topological Properties
Globularity: 0.213927	Sterimol/B1: 3.25165	Sterimol/B2: 3.5964	Sterimol/B3: 6.12504
Sterimol/B4: 7.35573	Sterimol/L: 14.9373

Surface and Volume Properties
Accessible surface: 601.357	Positive charged surface: 390.221	Negative charged surface: 211.136	Volume: 356.5
Hydrophobic surface: 467.342	Hydrophilic surface: 134.015

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