MMsINC Database Search


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MMsINC code: MMs01864119

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1c(nc(nc1C)N)-c1ccc(OCC)cc1O

InChI:

InChI=1/C19H18ClN3O2/c1-3-25-14-8-9-15(16(24)10-14)18-17(11(2)22-19(21)23-18)12-4-6-13(20)7-5-12/h4-10,24H,3H2,1-2H3,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7488 kcal/mol

Physical Properties
Molecular Weight: 355.825 g/mol	logS: -6.49524	SlogP: 4.45892	Reactive groups: 0

Topological Properties
Globularity: 0.0889601	Sterimol/B1: 2.94553	Sterimol/B2: 4.28563	Sterimol/B3: 5.37461
Sterimol/B4: 7.62179	Sterimol/L: 15.2392

Surface and Volume Properties
Accessible surface: 602.36	Positive charged surface: 366.762	Negative charged surface: 232.454	Volume: 328.75
Hydrophobic surface: 431.37	Hydrophilic surface: 170.99

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.