MMsINC Database Search


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MMsINC code: MMs03480076

Type: Neutral
Formula: C₂₁H₂₄ClN₃O₂

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(NCCCCCC(=O)NC)c2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.289 kcal/mol

Physical Properties
Molecular Weight: 385.895 g/mol	logS: -5.06103	SlogP: 4.7683	Reactive groups: 0

Topological Properties
Globularity: 0.0323831	Sterimol/B1: 2.89237	Sterimol/B2: 3.29573	Sterimol/B3: 6.9609
Sterimol/B4: 8.68653	Sterimol/L: 18.524

Surface and Volume Properties
Accessible surface: 688.657	Positive charged surface: 465.554	Negative charged surface: 214.269	Volume: 372.125
Hydrophobic surface: 578.793	Hydrophilic surface: 109.864

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.