MMsINC Database Search


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MMsINC code: MMs01177837

Type: Neutral
Formula: C₁₉H₂₄ClN₃O₄

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)CN(CC2CC2)C(=O)COC)c1C

InChI:

InChI=1/C19H24ClN3O4/c1-13-15(20)4-3-5-16(13)23-12-22(10-18(23)25)17(24)9-21(8-14-6-7-14)19(26)11-27-2/h3-5,14H,6-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.026 kcal/mol

Physical Properties
Molecular Weight: 393.871 g/mol	logS: -3.13459	SlogP: 1.66612	Reactive groups: 0

Topological Properties
Globularity: 0.0519004	Sterimol/B1: 2.92956	Sterimol/B2: 3.65432	Sterimol/B3: 5.13757
Sterimol/B4: 7.42352	Sterimol/L: 18.4595

Surface and Volume Properties
Accessible surface: 666.937	Positive charged surface: 416.011	Negative charged surface: 250.926	Volume: 370.25
Hydrophobic surface: 511.925	Hydrophilic surface: 155.012

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.