MMsINC Database Search


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MMsINC code: MMs01140756

Type: Neutral
Formula: C₁₇H₂₂ClN₃O₃

SMILES:

Clc1ccc(N2CN(CC2=O)C(=O)CN(C(=O)C(CC)C)C)cc1

InChI:

InChI=1/C17H22ClN3O3/c1-4-12(2)17(24)19(3)9-15(22)20-10-16(23)21(11-20)14-7-5-13(18)6-8-14/h5-8,12H,4,9-11H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8615 kcal/mol

Physical Properties
Molecular Weight: 351.834 g/mol	logS: -3.12889	SlogP: 1.9772	Reactive groups: 0

Topological Properties
Globularity: 0.0495121	Sterimol/B1: 2.4679	Sterimol/B2: 3.69996	Sterimol/B3: 5.06133
Sterimol/B4: 5.13227	Sterimol/L: 19.7926

Surface and Volume Properties
Accessible surface: 612.386	Positive charged surface: 374.854	Negative charged surface: 237.532	Volume: 330.375
Hydrophobic surface: 469.605	Hydrophilic surface: 142.781

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.