MMsINC Database Search


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MMsINC code: MMs00725438

Type: Neutral
Formula: C₂₂H₂₆ClN₃O₂

SMILES:

Clc1ccc(cc1)C(=O)N1CCN(CC1)c1ccccc1NC(=O)CC(C)C

InChI:

InChI=1/C22H26ClN3O2/c1-16(2)15-21(27)24-19-5-3-4-6-20(19)25-11-13-26(14-12-25)22(28)17-7-9-18(23)10-8-17/h3-10,16H,11-15H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.52 kcal/mol

Physical Properties
Molecular Weight: 399.922 g/mol	logS: -5.47156	SlogP: 4.287	Reactive groups: 0

Topological Properties
Globularity: 0.087946	Sterimol/B1: 2.17226	Sterimol/B2: 4.51037	Sterimol/B3: 4.84937
Sterimol/B4: 9.74692	Sterimol/L: 18.1905

Surface and Volume Properties
Accessible surface: 682.184	Positive charged surface: 414.802	Negative charged surface: 267.381	Volume: 385.5
Hydrophobic surface: 578.167	Hydrophilic surface: 104.017

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

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Ions/Tautomers related molecules: no related molecules available.