MMsINC Database Search


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MMsINC code: MMs01008243

Type: Neutral
Formula: C₂₁H₂₄ClN₃O

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1CCCCCNC(=O)C)cccc2

InChI:

InChI=1/C21H24ClN3O/c1-16(26)23-14-6-2-3-9-21-24-19-7-4-5-8-20(19)25(21)15-17-10-12-18(22)13-11-17/h4-5,7-8,10-13H,2-3,6,9,14-15H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8026 kcal/mol

Physical Properties
Molecular Weight: 369.896 g/mol	logS: -4.85287	SlogP: 4.85327	Reactive groups: 0

Topological Properties
Globularity: 0.0509672	Sterimol/B1: 2.7956	Sterimol/B2: 4.51012	Sterimol/B3: 5.84334
Sterimol/B4: 7.38098	Sterimol/L: 18.336

Surface and Volume Properties
Accessible surface: 668.903	Positive charged surface: 390.264	Negative charged surface: 278.64	Volume: 368.5
Hydrophobic surface: 579.581	Hydrophilic surface: 89.322

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.