MMsINC Database Search


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MMsINC code: MMs00552923

Type: Tautomer
Formula: C₁₈H₂₅ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)NN\C(=C/C(=O)CC(C)C)\CC(C)C

InChI:

InChI=1/C18H25ClN2O2/c1-12(2)9-16(11-17(22)10-13(3)4)20-21-18(23)14-5-7-15(19)8-6-14/h5-8,11-13,20H,9-10H2,1-4H3,(H,21,23)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.656 kcal/mol

Physical Properties
Molecular Weight: 336.863 g/mol	logS: -5.34445	SlogP: 4.1196	Reactive groups: 1

Topological Properties
Globularity: 0.0419093	Sterimol/B1: 2.30598	Sterimol/B2: 3.2093	Sterimol/B3: 3.47442
Sterimol/B4: 9.62762	Sterimol/L: 16.8997

Surface and Volume Properties
Accessible surface: 612.55	Positive charged surface: 348.662	Negative charged surface: 263.889	Volume: 332.5
Hydrophobic surface: 475.206	Hydrophilic surface: 137.344

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

search links for this molecule:

Parent related molecule:

MMs00552922
CHEMBLOCK-ZINC04474937