MMsINC Database Search


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MMsINC code: MMs02486783

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₃

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(N(CC(O)C)CC(O)C)c2cc1

InChI:

InChI=1/C20H23ClN2O3/c1-12(24)10-23(11-13(2)25)20-16-6-4-14(21)8-19(16)22-18-7-5-15(26-3)9-17(18)20/h4-9,12-13,24-25H,10-11H2,1-3H3/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.425 kcal/mol

Physical Properties
Molecular Weight: 374.868 g/mol	logS: -4.78152	SlogP: 3.618	Reactive groups: 0

Topological Properties
Globularity: 0.499227	Sterimol/B1: 2.17398	Sterimol/B2: 4.92565	Sterimol/B3: 6.45974
Sterimol/B4: 8.79163	Sterimol/L: 14.5272

Surface and Volume Properties
Accessible surface: 597.368	Positive charged surface: 387.829	Negative charged surface: 209.538	Volume: 351.625
Hydrophobic surface: 472.39	Hydrophilic surface: 124.978

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.