MMsINC Database Search


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MMsINC code: MMs01206426

Type: Neutral
Formula: C₂₀H₂₂ClN₃O₃

SMILES:

Clc1ccc(cc1)C1N(CCn2c1ccc2)C(=O)CN(C(OC)=O)C1CC1

InChI:

InChI=1/C20H22ClN3O3/c1-27-20(26)24(16-8-9-16)13-18(25)23-12-11-22-10-2-3-17(22)19(23)14-4-6-15(21)7-5-14/h2-7,10,16,19H,8-9,11-13H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8356 kcal/mol

Physical Properties
Molecular Weight: 387.867 g/mol	logS: -3.26198	SlogP: 3.6658	Reactive groups: 0

Topological Properties
Globularity: 0.29356	Sterimol/B1: 2.05736	Sterimol/B2: 5.0873	Sterimol/B3: 7.48115
Sterimol/B4: 7.60613	Sterimol/L: 14.83

Surface and Volume Properties
Accessible surface: 617.596	Positive charged surface: 394.786	Negative charged surface: 222.81	Volume: 360.25
Hydrophobic surface: 521.908	Hydrophilic surface: 95.688

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.