MMsINC Database Search


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

MMsINC code: MMs01137508

Type: Neutral
Formula: C₂₄H₂₇ClN₂O₂

SMILES:

Clc1ccccc1-n1c(cc(C(=O)NC(C(C)C)C)c1C)-c1ccc(OC)cc1

InChI:

InChI=1/C24H27ClN2O2/c1-15(2)16(3)26-24(28)20-14-23(18-10-12-19(29-5)13-11-18)27(17(20)4)22-9-7-6-8-21(22)25/h6-16H,1-5H3,(H,26,28)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.031 kcal/mol

Physical Properties
Molecular Weight: 410.945 g/mol	logS: -6.2433	SlogP: 5.88902	Reactive groups: 0

Topological Properties
Globularity: 0.0535505	Sterimol/B1: 2.05081	Sterimol/B2: 3.62845	Sterimol/B3: 4.78667
Sterimol/B4: 10.6639	Sterimol/L: 16.1225

Surface and Volume Properties
Accessible surface: 690.345	Positive charged surface: 419.757	Negative charged surface: 270.588	Volume: 406.125
Hydrophobic surface: 594.398	Hydrophilic surface: 95.947

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.