MMsINC Database Search


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

MMsINC code: MMs01201069

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₃

SMILES:

Clc1cc2N(C(C(=O)NC(C)C)C)C(=O)N(C(=O)c2cc1)c1cc(ccc1)C

InChI:

InChI=1/C21H22ClN3O3/c1-12(2)23-19(26)14(4)24-18-11-15(22)8-9-17(18)20(27)25(21(24)28)16-7-5-6-13(3)10-16/h5-12,14H,1-4H3,(H,23,26)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.346 kcal/mol

Physical Properties
Molecular Weight: 399.878 g/mol	logS: -5.91219	SlogP: 4.14832	Reactive groups: 0

Topological Properties
Globularity: 0.123252	Sterimol/B1: 3.08961	Sterimol/B2: 3.51094	Sterimol/B3: 5.42222
Sterimol/B4: 9.71055	Sterimol/L: 15.8916

Surface and Volume Properties
Accessible surface: 655.84	Positive charged surface: 360.338	Negative charged surface: 295.502	Volume: 371
Hydrophobic surface: 532.807	Hydrophilic surface: 123.033

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.