MMsINC Database Search


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

MMsINC code: MMs00631126

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂

SMILES:

Clc1cccc(NC(=O)c2oc3c(c2)cccc3)c1N1CCCC1

InChI:

InChI=1/C19H17ClN2O2/c20-14-7-5-8-15(18(14)22-10-3-4-11-22)21-19(23)17-12-13-6-1-2-9-16(13)24-17/h1-2,5-9,12H,3-4,10-11H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.589 kcal/mol

Physical Properties
Molecular Weight: 340.81 g/mol	logS: -6.1672	SlogP: 4.9387	Reactive groups: 0

Topological Properties
Globularity: 0.0428897	Sterimol/B1: 3.27817	Sterimol/B2: 3.49883	Sterimol/B3: 4.24034
Sterimol/B4: 6.55032	Sterimol/L: 16.4622

Surface and Volume Properties
Accessible surface: 568.589	Positive charged surface: 338.987	Negative charged surface: 223.913	Volume: 313.5
Hydrophobic surface: 509.499	Hydrophilic surface: 59.09

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.