MMsINC Database Search


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MMsINC code: MMs00886343

Type: Neutral
Formula: C₂₀H₂₀ClN₃O

SMILES:

Clc1ccc(cc1)C(=O)NCCCc1nc2c(n1CC=C)cccc2

InChI:

InChI=1/C20H20ClN3O/c1-2-14-24-18-7-4-3-6-17(18)23-19(24)8-5-13-22-20(25)15-9-11-16(21)12-10-15/h2-4,6-7,9-12H,1,5,8,13-14H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5616 kcal/mol

Physical Properties
Molecular Weight: 353.853 g/mol	logS: -4.9382	SlogP: 4.50467	Reactive groups: 0

Topological Properties
Globularity: 0.0975492	Sterimol/B1: 2.097	Sterimol/B2: 3.01385	Sterimol/B3: 5.66378
Sterimol/B4: 7.2745	Sterimol/L: 19.029

Surface and Volume Properties
Accessible surface: 635.045	Positive charged surface: 345.603	Negative charged surface: 289.442	Volume: 343.875
Hydrophobic surface: 524.467	Hydrophilic surface: 110.578

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.