MMsINC Database Search


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

MMsINC code: MMs01064541

Type: Neutral
Formula: C₂₃H₂₄ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(c2n1CCCCC2)C(=O)Nc1cc(ccc1OC)C

InChI:

InChI=1/C23H24ClN3O2/c1-15-7-12-20(29-2)18(14-15)25-23(28)21-19-6-4-3-5-13-27(19)22(26-21)16-8-10-17(24)11-9-16/h7-12,14H,3-6,13H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.796 kcal/mol

Physical Properties
Molecular Weight: 409.917 g/mol	logS: -6.89237	SlogP: 5.76559	Reactive groups: 0

Topological Properties
Globularity: 0.0444961	Sterimol/B1: 2.19104	Sterimol/B2: 3.57013	Sterimol/B3: 4.60399
Sterimol/B4: 9.37511	Sterimol/L: 17.1216

Surface and Volume Properties
Accessible surface: 681.829	Positive charged surface: 437.842	Negative charged surface: 243.987	Volume: 387.75
Hydrophobic surface: 635.374	Hydrophilic surface: 46.455

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.