MMsINC Database Search


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MMsINC code: MMs02774284

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₃

SMILES:

Clc1ccc(cc1OCC(OC(=O)C)Cn1c2c(nc1)cccc2)C

InChI:

InChI=1/C19H19ClN2O3/c1-13-7-8-16(20)19(9-13)24-11-15(25-14(2)23)10-22-12-21-17-5-3-4-6-18(17)22/h3-9,12,15H,10-11H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2108 kcal/mol

Physical Properties
Molecular Weight: 358.825 g/mol	logS: -5.16705	SlogP: 4.27522	Reactive groups: 0

Topological Properties
Globularity: 0.079957	Sterimol/B1: 2.33025	Sterimol/B2: 3.0002	Sterimol/B3: 5.15562
Sterimol/B4: 7.11428	Sterimol/L: 16.8639

Surface and Volume Properties
Accessible surface: 600.472	Positive charged surface: 355.837	Negative charged surface: 244.635	Volume: 336.375
Hydrophobic surface: 550.804	Hydrophilic surface: 49.668

Pharmacophoric Properties
Hydrogen bond donors: 0	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.