MMsINC Database Search


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

MMsINC code: MMs00367135

Type: Neutral
Formula: C₁₈H₂₃ClN₂O₂

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)NC2CCCCCC2)cc1

InChI:

InChI=1/C18H23ClN2O2/c19-14-7-9-16(10-8-14)21-12-13(11-17(21)22)18(23)20-15-5-3-1-2-4-6-15/h7-10,13,15H,1-6,11-12H2,(H,20,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7232 kcal/mol

Physical Properties
Molecular Weight: 334.847 g/mol	logS: -4.16144	SlogP: 3.5319	Reactive groups: 0

Topological Properties
Globularity: 0.0556333	Sterimol/B1: 3.41878	Sterimol/B2: 3.55597	Sterimol/B3: 4.02784
Sterimol/B4: 4.98135	Sterimol/L: 19.1618

Surface and Volume Properties
Accessible surface: 578.644	Positive charged surface: 354.234	Negative charged surface: 224.41	Volume: 319.125
Hydrophobic surface: 508.931	Hydrophilic surface: 69.713

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.