MMsINC Database Search


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

MMsINC code: MMs03426735

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂

SMILES:

Clc1ccc(NC(=O)Cn2c3c(cccc3)c(C=O)c2C)cc1

InChI:

InChI=1/C18H15ClN2O2/c1-12-16(11-22)15-4-2-3-5-17(15)21(12)10-18(23)20-14-8-6-13(19)7-9-14/h2-9,11H,10H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9923 kcal/mol

Physical Properties
Molecular Weight: 326.783 g/mol	logS: -4.61901	SlogP: 4.32072	Reactive groups: 1

Topological Properties
Globularity: 0.11745	Sterimol/B1: 2.23694	Sterimol/B2: 3.74722	Sterimol/B3: 4.35684
Sterimol/B4: 8.27644	Sterimol/L: 15.5733

Surface and Volume Properties
Accessible surface: 558.123	Positive charged surface: 278.776	Negative charged surface: 274.033	Volume: 303
Hydrophobic surface: 467.105	Hydrophilic surface: 91.018

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.