MMsINC Database Search


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MMsINC code: MMs00732164

Type: Neutral
Formula: C₁₉H₁₉ClN₄O

SMILES:

Clc1cc(Nc2nc(N3CCOCC3)c3c(n2)cccc3)ccc1C

InChI:

InChI=1/C19H19ClN4O/c1-13-6-7-14(12-16(13)20)21-19-22-17-5-3-2-4-15(17)18(23-19)24-8-10-25-11-9-24/h2-7,12H,8-11H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.348 kcal/mol

Physical Properties
Molecular Weight: 354.841 g/mol	logS: -5.78139	SlogP: 4.17182	Reactive groups: 0

Topological Properties
Globularity: 0.0575099	Sterimol/B1: 3.64955	Sterimol/B2: 3.67125	Sterimol/B3: 4.20159
Sterimol/B4: 6.74337	Sterimol/L: 15.9309

Surface and Volume Properties
Accessible surface: 591.433	Positive charged surface: 382.465	Negative charged surface: 205.571	Volume: 328.5
Hydrophobic surface: 522.954	Hydrophilic surface: 68.479

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.