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MMsINC code: MMs02055329

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8967 kcal/mol

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

Topological Properties
Globularity: 0.0518254	Sterimol/B1: 3.37508	Sterimol/B2: 3.82444	Sterimol/B3: 4.03223
Sterimol/B4: 5.19896	Sterimol/L: 18.8577

Surface and Volume Properties
Accessible surface: 566.682	Positive charged surface: 350.108	Negative charged surface: 216.575	Volume: 302.375
Hydrophobic surface: 495.981	Hydrophilic surface: 70.701

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.