MMsINC Database Search


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MMsINC code: MMs00721096

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₄

SMILES:

Clc1cccc(NC(=O)c2cc3c(cc2)C(=O)N(CCCOC)C3=O)c1C

InChI:

InChI=1/C20H19ClN2O4/c1-12-16(21)5-3-6-17(12)22-18(24)13-7-8-14-15(11-13)20(26)23(19(14)25)9-4-10-27-2/h3,5-8,11H,4,9-10H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7428 kcal/mol

Physical Properties
Molecular Weight: 386.835 g/mol	logS: -5.14389	SlogP: 3.53322	Reactive groups: 0

Topological Properties
Globularity: 0.017472	Sterimol/B1: 2.5475	Sterimol/B2: 3.23508	Sterimol/B3: 3.39911
Sterimol/B4: 6.76651	Sterimol/L: 21.7762

Surface and Volume Properties
Accessible surface: 654.663	Positive charged surface: 385.806	Negative charged surface: 268.856	Volume: 349.625
Hydrophobic surface: 537.735	Hydrophilic surface: 116.928

Pharmacophoric Properties
Hydrogen bond donors: 1	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.