MMsINC Database Search


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

MMsINC code: MMs00910996

Type: Neutral
Formula: C₂₂H₂₄ClN₃O₂

SMILES:

Clc1cc2c(N(CC(=O)NCCC(C)C)C(=O)CN=C2c2ccccc2)cc1

InChI:

InChI=1/C22H24ClN3O2/c1-15(2)10-11-24-20(27)14-26-19-9-8-17(23)12-18(19)22(25-13-21(26)28)16-6-4-3-5-7-16/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.845 kcal/mol

Physical Properties
Molecular Weight: 397.906 g/mol	logS: -6.26368	SlogP: 3.6863	Reactive groups: 0

Topological Properties
Globularity: 0.0575189	Sterimol/B1: 3.389	Sterimol/B2: 3.94473	Sterimol/B3: 4.4344
Sterimol/B4: 7.16339	Sterimol/L: 19.8504

Surface and Volume Properties
Accessible surface: 679.431	Positive charged surface: 402.144	Negative charged surface: 277.287	Volume: 380
Hydrophobic surface: 555.07	Hydrophilic surface: 124.361

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.