MMsINC Database Search


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

MMsINC code: MMs02010712

Type: Neutral
Formula: C₂₂H₂₀ClN₃O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCc1cc2cc(n(c2cc1)C)C

InChI:

InChI=1/C22H20ClN3O2/c1-13-10-16-11-15(8-9-19(16)26(13)3)12-24-22(27)20-14(2)28-25-21(20)17-6-4-5-7-18(17)23/h4-11H,12H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3576 kcal/mol

Physical Properties
Molecular Weight: 393.874 g/mol	logS: -5.88542	SlogP: 5.65914	Reactive groups: 0

Topological Properties
Globularity: 0.0920225	Sterimol/B1: 4.3797	Sterimol/B2: 4.88538	Sterimol/B3: 5.71493
Sterimol/B4: 6.74702	Sterimol/L: 15.7435

Surface and Volume Properties
Accessible surface: 673.963	Positive charged surface: 361.131	Negative charged surface: 306.802	Volume: 372
Hydrophobic surface: 611.477	Hydrophilic surface: 62.486

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