MMsINC Database Search


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MMsINC code: MMs01207924

Type: Neutral
Formula: C₁₇H₂₂ClN₃O₃

SMILES:

Clc1cc2N(CC(=O)N(CC)CC)C(=O)N(CCC)C(=O)c2cc1

InChI:

InChI=1/C17H22ClN3O3/c1-4-9-20-16(23)13-8-7-12(18)10-14(13)21(17(20)24)11-15(22)19(5-2)6-3/h7-8,10H,4-6,9,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7586 kcal/mol

Physical Properties
Molecular Weight: 351.834 g/mol	logS: -3.71019	SlogP: 3.0006	Reactive groups: 0

Topological Properties
Globularity: 0.117095	Sterimol/B1: 2.42152	Sterimol/B2: 3.55964	Sterimol/B3: 4.5416
Sterimol/B4: 9.79964	Sterimol/L: 14.1033

Surface and Volume Properties
Accessible surface: 590.964	Positive charged surface: 352.58	Negative charged surface: 238.384	Volume: 328.875
Hydrophobic surface: 449.223	Hydrophilic surface: 141.741

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