MMsINC Database Search


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MMsINC code: MMs03494393

Type: Neutral
Formula: C₂₁H₂₄ClN₃O₂

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(NCCCCCCC(=O)N)c2cc1

InChI:

InChI=1/C21H24ClN3O2/c1-27-15-8-10-18-17(13-15)21(16-9-7-14(22)12-19(16)25-18)24-11-5-3-2-4-6-20(23)26/h7-10,12-13H,2-6,11H2,1H3,(H2,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.682 kcal/mol

Physical Properties
Molecular Weight: 385.895 g/mol	logS: -5.68224	SlogP: 4.8977	Reactive groups: 0

Topological Properties
Globularity: 0.0361116	Sterimol/B1: 2.43936	Sterimol/B2: 3.12356	Sterimol/B3: 3.83457
Sterimol/B4: 13.227	Sterimol/L: 18.2553

Surface and Volume Properties
Accessible surface: 685.49	Positive charged surface: 440.697	Negative charged surface: 235.27	Volume: 370.75
Hydrophobic surface: 520.35	Hydrophilic surface: 165.14

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.