MMsINC Database Search


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MMsINC code: MMs01394810

Type: Neutral
Formula: C₁₇H₂₂ClN₃O₃

SMILES:

Clc1cc(NC(=O)N2CCN(CC2)C(=O)C2OCCC2)ccc1C

InChI:

InChI=1/C17H22ClN3O3/c1-12-4-5-13(11-14(12)18)19-17(23)21-8-6-20(7-9-21)16(22)15-3-2-10-24-15/h4-5,11,15H,2-3,6-10H2,1H3,(H,19,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2351 kcal/mol

Physical Properties
Molecular Weight: 351.834 g/mol	logS: -3.1274	SlogP: 2.50352	Reactive groups: 0

Topological Properties
Globularity: 0.0295693	Sterimol/B1: 3.32758	Sterimol/B2: 3.47389	Sterimol/B3: 3.49553
Sterimol/B4: 5.32821	Sterimol/L: 18.7422

Surface and Volume Properties
Accessible surface: 587.901	Positive charged surface: 388.738	Negative charged surface: 199.163	Volume: 323.5
Hydrophobic surface: 505.836	Hydrophilic surface: 82.065

Pharmacophoric Properties
Hydrogen bond donors: 1	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.