MMsINC Database Search


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MMsINC code: MMs00419776

Type: Neutral
Formula: C₁₇H₂₁ClN₂O₂

SMILES:

Clc1cc(N2CC(CC2=O)C(=O)N2CCCCC2)ccc1C

InChI:

InChI=1/C17H21ClN2O2/c1-12-5-6-14(10-15(12)18)20-11-13(9-16(20)21)17(22)19-7-3-2-4-8-19/h5-6,10,13H,2-4,7-9,11H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.057 kcal/mol

Physical Properties
Molecular Weight: 320.82 g/mol	logS: -2.98371	SlogP: 3.01382	Reactive groups: 0

Topological Properties
Globularity: 0.0326341	Sterimol/B1: 3.28532	Sterimol/B2: 3.58848	Sterimol/B3: 3.69334
Sterimol/B4: 4.80838	Sterimol/L: 16.9027

Surface and Volume Properties
Accessible surface: 549.198	Positive charged surface: 344.975	Negative charged surface: 204.223	Volume: 302.875
Hydrophobic surface: 484.284	Hydrophilic surface: 64.914

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.