MMsINC Database Search


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MMsINC code: MMs02055328

Type: Neutral
Formula: C₁₇H₂₁ClN₂O₂

SMILES:

Clc1ccc(N2CC(NC(=O)C3CCCCC3)CC2=O)cc1

InChI:

InChI=1/C17H21ClN2O2/c18-13-6-8-15(9-7-13)20-11-14(10-16(20)21)19-17(22)12-4-2-1-3-5-12/h6-9,12,14H,1-5,10-11H2,(H,19,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4573 kcal/mol

Physical Properties
Molecular Weight: 320.82 g/mol	logS: -4.27312	SlogP: 3.1418	Reactive groups: 0

Topological Properties
Globularity: 0.0778958	Sterimol/B1: 2.58774	Sterimol/B2: 4.87753	Sterimol/B3: 4.88714
Sterimol/B4: 4.941	Sterimol/L: 17.0446

Surface and Volume Properties
Accessible surface: 564.355	Positive charged surface: 346.766	Negative charged surface: 217.59	Volume: 302.75
Hydrophobic surface: 500.903	Hydrophilic surface: 63.452

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.