MMsINC Database Search


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

MMsINC code: MMs02085781

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₂

SMILES:

Clc1ccc(cc1)C1N(CCn2c1ccc2)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C21H20ClN3O2/c1-27-18-10-8-17(9-11-18)23-21(26)25-14-13-24-12-2-3-19(24)20(25)15-4-6-16(22)7-5-15/h2-12,20H,13-14H2,1H3,(H,23,26)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8736 kcal/mol

Physical Properties
Molecular Weight: 381.863 g/mol	logS: -4.28166	SlogP: 5.1491	Reactive groups: 0

Topological Properties
Globularity: 0.0826041	Sterimol/B1: 3.83267	Sterimol/B2: 3.93187	Sterimol/B3: 5.51212
Sterimol/B4: 6.75333	Sterimol/L: 17.1843

Surface and Volume Properties
Accessible surface: 628.628	Positive charged surface: 387.442	Negative charged surface: 241.185	Volume: 354.75
Hydrophobic surface: 581.431	Hydrophilic surface: 47.197

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