MMsINC Database Search


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

MMsINC code: MMs01417583

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₂

SMILES:

Clc1ccccc1CN1C(=O)C2(NC1=O)CCCCC2C

InChI:

InChI=1/C16H19ClN2O2/c1-11-6-4-5-9-16(11)14(20)19(15(21)18-16)10-12-7-2-3-8-13(12)17/h2-3,7-8,11H,4-6,9-10H2,1H3,(H,18,21)/t11-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7984 kcal/mol

Physical Properties
Molecular Weight: 306.793 g/mol	logS: -4.20959	SlogP: 3.6071	Reactive groups: 0

Topological Properties
Globularity: 0.140008	Sterimol/B1: 1.98041	Sterimol/B2: 4.2929	Sterimol/B3: 4.31665
Sterimol/B4: 6.76283	Sterimol/L: 13.6485

Surface and Volume Properties
Accessible surface: 493.011	Positive charged surface: 296.48	Negative charged surface: 196.531	Volume: 284.625
Hydrophobic surface: 410.875	Hydrophilic surface: 82.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.