MMsINC Database Search


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MMsINC code: MMs01502489

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₃

SMILES:

Clc1ccccc1OCCN1C(=O)C2(NC1=O)CCCc1c2cccc1

InChI:

InChI=1/C20H19ClN2O3/c21-16-9-3-4-10-17(16)26-13-12-23-18(24)20(22-19(23)25)11-5-7-14-6-1-2-8-15(14)20/h1-4,6,8-10H,5,7,11-13H2,(H,22,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8483 kcal/mol

Physical Properties
Molecular Weight: 370.836 g/mol	logS: -5.28226	SlogP: 3.81387	Reactive groups: 0

Topological Properties
Globularity: 0.12817	Sterimol/B1: 2.55115	Sterimol/B2: 3.67251	Sterimol/B3: 5.0044
Sterimol/B4: 8.43881	Sterimol/L: 14.752

Surface and Volume Properties
Accessible surface: 577.567	Positive charged surface: 330.338	Negative charged surface: 247.228	Volume: 338
Hydrophobic surface: 506.432	Hydrophilic surface: 71.135

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.