MMsINC Database Search


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MMsINC code: MMs02768399

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₂

SMILES:

Clc1cccc(NC(=O)\C(=C/c2oc(N(CC)CC)cc2)\C#N)c1C

InChI:

InChI=1/C19H20ClN3O2/c1-4-23(5-2)18-10-9-15(25-18)11-14(12-21)19(24)22-17-8-6-7-16(20)13(17)3/h6-11H,4-5H2,1-3H3,(H,22,24)/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4836 kcal/mol

Physical Properties
Molecular Weight: 357.841 g/mol	logS: -5.78707	SlogP: 4.6333	Reactive groups: 0

Topological Properties
Globularity: 0.0919188	Sterimol/B1: 2.96792	Sterimol/B2: 3.00015	Sterimol/B3: 4.42097
Sterimol/B4: 8.82698	Sterimol/L: 15.6636

Surface and Volume Properties
Accessible surface: 596.646	Positive charged surface: 348.851	Negative charged surface: 247.795	Volume: 343.625
Hydrophobic surface: 461.905	Hydrophilic surface: 134.741

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.