MMsINC Database Search


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

MMsINC code: MMs02898646

Type: Neutral
Formula: C₂₃H₂₁ClN₂O

SMILES:

Clc1cc(NC(c2c3c([nH]c2C)cccc3)c2ccccc2OC)ccc1

InChI:

InChI=1/C23H21ClN2O/c1-15-22(18-10-3-5-12-20(18)25-15)23(19-11-4-6-13-21(19)27-2)26-17-9-7-8-16(24)14-17/h3-14,23,25-26H,1-2H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.912 kcal/mol

Physical Properties
Molecular Weight: 376.887 g/mol	logS: -6.1051	SlogP: 6.43532	Reactive groups: 0

Topological Properties
Globularity: 0.39322	Sterimol/B1: 2.40718	Sterimol/B2: 4.75633	Sterimol/B3: 6.72467
Sterimol/B4: 8.34381	Sterimol/L: 14.4585

Surface and Volume Properties
Accessible surface: 622.552	Positive charged surface: 343.079	Negative charged surface: 276.037	Volume: 369.75
Hydrophobic surface: 590.008	Hydrophilic surface: 32.544

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.