MMsINC Database Search


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MMsINC code: MMs01157361

Type: Neutral
Formula: C₁₈H₂₄ClN₃O₃

SMILES:

Clc1ccc(N2CN(CC2=O)C(=O)CN(C(=O)C(CC)C)CC)cc1

InChI:

InChI=1/C18H24ClN3O3/c1-4-13(3)18(25)20(5-2)10-16(23)21-11-17(24)22(12-21)15-8-6-14(19)7-9-15/h6-9,13H,4-5,10-12H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9818 kcal/mol

Physical Properties
Molecular Weight: 365.861 g/mol	logS: -3.4561	SlogP: 2.3673	Reactive groups: 0

Topological Properties
Globularity: 0.100327	Sterimol/B1: 2.36145	Sterimol/B2: 4.02389	Sterimol/B3: 4.17943
Sterimol/B4: 9.3239	Sterimol/L: 17.3

Surface and Volume Properties
Accessible surface: 630.277	Positive charged surface: 371.197	Negative charged surface: 259.079	Volume: 348.875
Hydrophobic surface: 472.762	Hydrophilic surface: 157.515

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.