MMsINC Database Search


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

MMsINC code: MMs00429012

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₃

SMILES:

Clc1ccc(cc1)CN1c2c(cccc2)C(=O)N(CCCOC)C1=O

InChI:

InChI=1/C19H19ClN2O3/c1-25-12-4-11-21-18(23)16-5-2-3-6-17(16)22(19(21)24)13-14-7-9-15(20)10-8-14/h2-3,5-10H,4,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4604 kcal/mol

Physical Properties
Molecular Weight: 358.825 g/mol	logS: -4.57252	SlogP: 4.2253	Reactive groups: 0

Topological Properties
Globularity: 0.0685417	Sterimol/B1: 3.27342	Sterimol/B2: 4.46259	Sterimol/B3: 5.06961
Sterimol/B4: 7.34335	Sterimol/L: 16.7853

Surface and Volume Properties
Accessible surface: 597.039	Positive charged surface: 363.941	Negative charged surface: 233.098	Volume: 331.375
Hydrophobic surface: 530.315	Hydrophilic surface: 66.724

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.