MMsINC Database Search


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MMsINC code: MMs03122452

Type: Neutral
Formula: C₁₈H₂₄ClN₃O₄

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)CN(C(=O)C)CCCOC)c1C

InChI:

InChI=1/C18H24ClN3O4/c1-13-15(19)6-4-7-16(13)22-12-21(11-18(22)25)17(24)10-20(14(2)23)8-5-9-26-3/h4,6-7H,5,8-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3617 kcal/mol

Physical Properties
Molecular Weight: 381.86 g/mol	logS: -2.71501	SlogP: 1.66612	Reactive groups: 0

Topological Properties
Globularity: 0.0443509	Sterimol/B1: 2.66244	Sterimol/B2: 3.08215	Sterimol/B3: 4.6374
Sterimol/B4: 8.31184	Sterimol/L: 19.5127

Surface and Volume Properties
Accessible surface: 660.521	Positive charged surface: 424.02	Negative charged surface: 236.501	Volume: 357.5
Hydrophobic surface: 545.137	Hydrophilic surface: 115.384

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.