MMsINC Database Search


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

MMsINC code: MMs00787267

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₂

SMILES:

Clc1ccc(NC(=O)c2cccnc2)cc1-c1oc2c(n1)cc(cc2)C(C)C

InChI:

InChI=1/C22H18ClN3O2/c1-13(2)14-5-8-20-19(10-14)26-22(28-20)17-11-16(6-7-18(17)23)25-21(27)15-4-3-9-24-12-15/h3-13H,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.306 kcal/mol

Physical Properties
Molecular Weight: 391.858 g/mol	logS: -7.65105	SlogP: 5.9189	Reactive groups: 0

Topological Properties
Globularity: 0.0212757	Sterimol/B1: 2.41371	Sterimol/B2: 4.33473	Sterimol/B3: 4.80508
Sterimol/B4: 7.59323	Sterimol/L: 19.7779

Surface and Volume Properties
Accessible surface: 659.478	Positive charged surface: 399.46	Negative charged surface: 260.018	Volume: 360.125
Hydrophobic surface: 538.068	Hydrophilic surface: 121.41

Pharmacophoric Properties
Hydrogen bond donors: 1	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.