MMsINC Database Search


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

MMsINC code: MMs00175828

Type: Neutral
Formula: C₂₁H₂₄ClN₃O₂

SMILES:

Clc1ccccc1C(=O)Nc1ccccc1N1CCN(CC1)C(=O)C(C)C

InChI:

InChI=1/C21H24ClN3O2/c1-15(2)21(27)25-13-11-24(12-14-25)19-10-6-5-9-18(19)23-20(26)16-7-3-4-8-17(16)22/h3-10,15H,11-14H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.838 kcal/mol

Physical Properties
Molecular Weight: 385.895 g/mol	logS: -4.64289	SlogP: 3.8969	Reactive groups: 0

Topological Properties
Globularity: 0.0876476	Sterimol/B1: 3.70857	Sterimol/B2: 3.89756	Sterimol/B3: 4.32515
Sterimol/B4: 9.09099	Sterimol/L: 16.2134

Surface and Volume Properties
Accessible surface: 639.167	Positive charged surface: 385.386	Negative charged surface: 253.78	Volume: 368.625
Hydrophobic surface: 544.906	Hydrophilic surface: 94.261

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.