MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00160303

Type: Neutral
Formula: C₁₇H₂₃ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=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)14-4-6-15(18)7-5-14/h4-7,12-13H,3,8-11H2,1-2H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4246 kcal/mol

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

Topological Properties
Globularity: 0.0818596	Sterimol/B1: 2.31829	Sterimol/B2: 3.86145	Sterimol/B3: 4.31021
Sterimol/B4: 5.48354	Sterimol/L: 17.7857

Surface and Volume Properties
Accessible surface: 587.683	Positive charged surface: 353.693	Negative charged surface: 233.991	Volume: 312.125
Hydrophobic surface: 482.352	Hydrophilic surface: 105.331

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.