MMsINC Database Search


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MMsINC code: MMs00254222

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₄

SMILES:

Clc1cc(NC(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)ccc1

InChI:

InChI=1/C19H20ClN3O4/c20-14-2-1-3-16(12-14)22-19(25)21-15-4-6-17(7-5-15)27-13-18(24)23-8-10-26-11-9-23/h1-7,12H,8-11,13H2,(H2,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.225 kcal/mol

Physical Properties
Molecular Weight: 389.839 g/mol	logS: -4.39478	SlogP: 3.2216	Reactive groups: 0

Topological Properties
Globularity: 0.0279718	Sterimol/B1: 2.82672	Sterimol/B2: 3.86248	Sterimol/B3: 5.02747
Sterimol/B4: 7.00787	Sterimol/L: 20.3316

Surface and Volume Properties
Accessible surface: 661.581	Positive charged surface: 410.177	Negative charged surface: 251.404	Volume: 350.125
Hydrophobic surface: 544.469	Hydrophilic surface: 117.112

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.