MMsINC Database Search


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

MMsINC code: MMs01879483

Type: Neutral
Formula: C₂₄H₁₇ClN₂O

SMILES:

Clc1ccccc1C1c2c([nH]c3c2cccc3)C2N(C1)C(=O)c1c2cccc1

InChI:

InChI=1/C24H17ClN2O/c25-19-11-5-3-7-14(19)18-13-27-23(15-8-1-2-9-16(15)24(27)28)22-21(18)17-10-4-6-12-20(17)26-22/h1-12,18,23,26H,13H2/t18-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.865 kcal/mol

Physical Properties
Molecular Weight: 384.866 g/mol	logS: -6.31876	SlogP: 5.6075	Reactive groups: 0

Topological Properties
Globularity: 0.105776	Sterimol/B1: 3.51059	Sterimol/B2: 3.79242	Sterimol/B3: 5.03612
Sterimol/B4: 8.28699	Sterimol/L: 15.6478

Surface and Volume Properties
Accessible surface: 594.578	Positive charged surface: 297.676	Negative charged surface: 293.847	Volume: 355.625
Hydrophobic surface: 538.522	Hydrophilic surface: 56.056

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.