MMsINC Database Search


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

MMsINC code: MMs00946172

Type: Neutral
Formula: C₂₃H₁₈ClN₃O₂

SMILES:

Clc1cc(NC(=O)c2c3c(cccc3)c(nc2)Nc2ccc(OC)cc2)ccc1

InChI:

InChI=1/C23H18ClN3O2/c1-29-18-11-9-16(10-12-18)26-22-20-8-3-2-7-19(20)21(14-25-22)23(28)27-17-6-4-5-15(24)13-17/h2-14H,1H3,(H,25,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.145 kcal/mol

Physical Properties
Molecular Weight: 403.869 g/mol	logS: -6.69086	SlogP: 5.8927	Reactive groups: 0

Topological Properties
Globularity: 0.0197523	Sterimol/B1: 2.18594	Sterimol/B2: 2.88349	Sterimol/B3: 3.32458
Sterimol/B4: 10.8031	Sterimol/L: 18.4553

Surface and Volume Properties
Accessible surface: 668.525	Positive charged surface: 375.872	Negative charged surface: 282.761	Volume: 374.75
Hydrophobic surface: 610.083	Hydrophilic surface: 58.442

Pharmacophoric Properties
Hydrogen bond donors: 2	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.