MMsINC Database Search


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

MMsINC code: MMs00211169

Type: Neutral
Formula: C₂₃H₁₉ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)N(Cc1cc2cc(ccc2nc1O)C)Cc1occc1

InChI:

InChI=1/C23H19ClN2O3/c1-15-4-9-21-17(11-15)12-18(22(27)25-21)13-26(14-20-3-2-10-29-20)23(28)16-5-7-19(24)8-6-16/h2-12H,13-14H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.932 kcal/mol

Physical Properties
Molecular Weight: 406.869 g/mol	logS: -6.45845	SlogP: 5.87062	Reactive groups: 0

Topological Properties
Globularity: 0.0688742	Sterimol/B1: 1.969	Sterimol/B2: 3.45899	Sterimol/B3: 4.02006
Sterimol/B4: 9.31728	Sterimol/L: 16.2915

Surface and Volume Properties
Accessible surface: 598.754	Positive charged surface: 311.22	Negative charged surface: 281.478	Volume: 363.625
Hydrophobic surface: 472.244	Hydrophilic surface: 126.51

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.