MMsINC Database Search


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MMsINC code: MMs00329847

Type: Neutral
Formula: C₁₇H₂₁ClN₂O₂

SMILES:

Clc1cc(N2CC(CC2=O)C(=O)NC2CCCCC2)ccc1

InChI:

InChI=1/C17H21ClN2O2/c18-13-5-4-8-15(10-13)20-11-12(9-16(20)21)17(22)19-14-6-2-1-3-7-14/h4-5,8,10,12,14H,1-3,6-7,9,11H2,(H,19,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.764 kcal/mol

Physical Properties
Molecular Weight: 320.82 g/mol	logS: -3.64622	SlogP: 3.1418	Reactive groups: 0

Topological Properties
Globularity: 0.0511939	Sterimol/B1: 2.52234	Sterimol/B2: 3.81304	Sterimol/B3: 4.01051
Sterimol/B4: 5.98118	Sterimol/L: 18.0681

Surface and Volume Properties
Accessible surface: 566.448	Positive charged surface: 346.817	Negative charged surface: 219.63	Volume: 304.625
Hydrophobic surface: 495.298	Hydrophilic surface: 71.15

Pharmacophoric Properties
Hydrogen bond donors: 1	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.