MMsINC Database Search


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MMsINC code: MMs00427870

Type: Neutral
Formula: C₁₇H₂₃ClN₂O₂

SMILES:

Clc1cc(N2CC(CC2=O)C(=O)NC(CCC)C)ccc1C

InChI:

InChI=1/C17H23ClN2O2/c1-4-5-12(3)19-17(22)13-8-16(21)20(10-13)14-7-6-11(2)15(18)9-14/h6-7,9,12-13H,4-5,8,10H2,1-3H3,(H,19,22)/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6811 kcal/mol

Physical Properties
Molecular Weight: 322.836 g/mol	logS: -3.70696	SlogP: 3.30612	Reactive groups: 0

Topological Properties
Globularity: 0.0298072	Sterimol/B1: 2.50796	Sterimol/B2: 2.71303	Sterimol/B3: 3.93051
Sterimol/B4: 6.76785	Sterimol/L: 17.8663

Surface and Volume Properties
Accessible surface: 586.449	Positive charged surface: 358.07	Negative charged surface: 228.379	Volume: 314.5
Hydrophobic surface: 473.296	Hydrophilic surface: 113.153

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.