MMsINC Database Search


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MMsINC code: MMs01177480

Type: Tautomer
Formula: C₁₅H₂₀ClN₃O₃

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)CNCCOC)c1C

InChI:

InChI=1/C15H20ClN3O3/c1-11-12(16)4-3-5-13(11)19-10-18(9-15(19)21)14(20)8-17-6-7-22-2/h3-5,17H,6-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0936 kcal/mol

Physical Properties
Molecular Weight: 325.796 g/mol	logS: -2.20624	SlogP: 1.01712	Reactive groups: 0

Topological Properties
Globularity: 0.0558461	Sterimol/B1: 2.62685	Sterimol/B2: 2.79757	Sterimol/B3: 4.45241
Sterimol/B4: 5.52277	Sterimol/L: 18.6739

Surface and Volume Properties
Accessible surface: 584.942	Positive charged surface: 388.839	Negative charged surface: 196.103	Volume: 302.75
Hydrophobic surface: 478.652	Hydrophilic surface: 106.29

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01177479
COMGENEX-ZINC06670481