MMsINC Database Search


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MMsINC code: MMs01145411

Type: Neutral
Formula: C₂₂H₂₄ClN₃O

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)NCCCCCC)-c1ccccc1

InChI:

InChI=1/C22H24ClN3O/c1-2-3-4-10-15-24-22(27)21-16-20(18-13-8-9-14-19(18)23)25-26(21)17-11-6-5-7-12-17/h5-9,11-14,16H,2-4,10,15H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.328 kcal/mol

Physical Properties
Molecular Weight: 381.907 g/mol	logS: -7.04195	SlogP: 5.5028	Reactive groups: 0

Topological Properties
Globularity: 0.0192551	Sterimol/B1: 2.9127	Sterimol/B2: 2.92653	Sterimol/B3: 5.73784
Sterimol/B4: 9.11688	Sterimol/L: 19.4439

Surface and Volume Properties
Accessible surface: 696.065	Positive charged surface: 417.889	Negative charged surface: 278.176	Volume: 377.25
Hydrophobic surface: 626.932	Hydrophilic surface: 69.133

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.