MMsINC Database Search


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MMsINC code: MMs00651672

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₂

SMILES:

Clc1cc(NC(=O)c2ccc(OC(C)C)cc2)ccc1N1CCCC1

InChI:

InChI=1/C20H23ClN2O2/c1-14(2)25-17-8-5-15(6-9-17)20(24)22-16-7-10-19(18(21)13-16)23-11-3-4-12-23/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.955 kcal/mol

Physical Properties
Molecular Weight: 358.869 g/mol	logS: -5.27375	SlogP: 4.9797	Reactive groups: 0

Topological Properties
Globularity: 0.0283344	Sterimol/B1: 2.25975	Sterimol/B2: 3.05397	Sterimol/B3: 4.74712
Sterimol/B4: 5.96426	Sterimol/L: 20.1844

Surface and Volume Properties
Accessible surface: 642.761	Positive charged surface: 400.435	Negative charged surface: 242.327	Volume: 347.5
Hydrophobic surface: 540.938	Hydrophilic surface: 101.823

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

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.