MMsINC Database Search


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MMsINC code: MMs00115432

Type: Neutral
Formula: C₁₇H₂₃ClN₂O₂

SMILES:

Clc1ccccc1C(=O)N1CCC(CC1)C(=O)NC(CC)C

InChI:

InChI=1/C17H23ClN2O2/c1-3-12(2)19-16(21)13-8-10-20(11-9-13)17(22)14-6-4-5-7-15(14)18/h4-7,12-13H,3,8-11H2,1-2H3,(H,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3823 kcal/mol

Physical Properties
Molecular Weight: 322.836 g/mol	logS: -3.49693	SlogP: 3.1069	Reactive groups: 0

Topological Properties
Globularity: 0.111823	Sterimol/B1: 2.28437	Sterimol/B2: 4.21723	Sterimol/B3: 5.05474
Sterimol/B4: 6.35287	Sterimol/L: 15.4026

Surface and Volume Properties
Accessible surface: 575.437	Positive charged surface: 357.161	Negative charged surface: 218.276	Volume: 312.75
Hydrophobic surface: 481.049	Hydrophilic surface: 94.388

Pharmacophoric Properties
Hydrogen bond donors: 1	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.