MMsINC Database Search


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MMsINC code: MMs01139357

Type: Neutral
Formula: C₁₈H₂₄ClN₃O₃

SMILES:

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

InChI:

InChI=1/C18H24ClN3O3/c1-4-20(16(23)9-13(2)3)10-17(24)21-11-18(25)22(12-21)15-7-5-14(19)6-8-15/h5-8,13H,4,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.963 kcal/mol

Physical Properties
Molecular Weight: 365.861 g/mol	logS: -3.76955	SlogP: 2.3673	Reactive groups: 0

Topological Properties
Globularity: 0.0525909	Sterimol/B1: 2.13431	Sterimol/B2: 2.55108	Sterimol/B3: 4.48037
Sterimol/B4: 7.90891	Sterimol/L: 19.7328

Surface and Volume Properties
Accessible surface: 633.061	Positive charged surface: 382.685	Negative charged surface: 250.376	Volume: 347.5
Hydrophobic surface: 476.864	Hydrophilic surface: 156.197

Pharmacophoric Properties
Hydrogen bond donors: 0	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.