MMsINC Database Search


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MMsINC code: MMs00930275

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₃

SMILES:

Clc1ccc(N2OC3C(C2c2ccccc2)C(=O)N(C(C)C)C3=O)cc1

InChI:

InChI=1/C20H19ClN2O3/c1-12(2)22-19(24)16-17(13-6-4-3-5-7-13)23(26-18(16)20(22)25)15-10-8-14(21)9-11-15/h3-12,16-18H,1-2H3/t16-,17+,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.242 kcal/mol

Physical Properties
Molecular Weight: 370.836 g/mol	logS: -4.99457	SlogP: 3.6904	Reactive groups: 1

Topological Properties
Globularity: 0.110717	Sterimol/B1: 2.61086	Sterimol/B2: 2.73187	Sterimol/B3: 4.82233
Sterimol/B4: 9.02849	Sterimol/L: 16.3218

Surface and Volume Properties
Accessible surface: 589.186	Positive charged surface: 307.493	Negative charged surface: 281.693	Volume: 335.625
Hydrophobic surface: 484.004	Hydrophilic surface: 105.182

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.