MMsINC Database Search


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

MMsINC code: MMs00896868

Type: Neutral
Formula: C₁₇H₂₃ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)C1CC(=O)N(C1)CCCC

InChI:

InChI=1/C17H23ClN2O2/c1-2-3-10-20-12-14(11-16(20)21)17(22)19-9-8-13-4-6-15(18)7-5-13/h4-7,14H,2-3,8-12H2,1H3,(H,19,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.673 kcal/mol

Physical Properties
Molecular Weight: 322.836 g/mol	logS: -3.22479	SlogP: 2.64727	Reactive groups: 0

Topological Properties
Globularity: 0.0458414	Sterimol/B1: 2.30023	Sterimol/B2: 3.60431	Sterimol/B3: 3.68906
Sterimol/B4: 6.07652	Sterimol/L: 20.551

Surface and Volume Properties
Accessible surface: 616.727	Positive charged surface: 389.269	Negative charged surface: 227.458	Volume: 317
Hydrophobic surface: 512.191	Hydrophilic surface: 104.536

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.