MMsINC Database Search


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MMsINC code: MMs02522931

Type: Neutral
Formula: C₁₉H₂₂ClN₃O₂

SMILES:

Clc1cc(NC(=O)N2CCN(CC2)c2ccccc2OCC)ccc1

InChI:

InChI=1/C19H22ClN3O2/c1-2-25-18-9-4-3-8-17(18)22-10-12-23(13-11-22)19(24)21-16-7-5-6-15(20)14-16/h3-9,14H,2,10-13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.564 kcal/mol

Physical Properties
Molecular Weight: 359.857 g/mol	logS: -4.30467	SlogP: 4.0928	Reactive groups: 0

Topological Properties
Globularity: 0.0672739	Sterimol/B1: 1.969	Sterimol/B2: 3.05488	Sterimol/B3: 4.65428
Sterimol/B4: 8.74109	Sterimol/L: 17.6263

Surface and Volume Properties
Accessible surface: 639.606	Positive charged surface: 402.343	Negative charged surface: 237.263	Volume: 341.625
Hydrophobic surface: 567.981	Hydrophilic surface: 71.625

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.