MMsINC Database Search


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MMsINC code: MMs03431107

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O1CCN(CC1)c1cc2c(nc(nc2O)-c2cc(OC)ccc2)cc1

InChI:

InChI=1/C19H19N3O3/c1-24-15-4-2-3-13(11-15)18-20-17-6-5-14(12-16(17)19(23)21-18)22-7-9-25-10-8-22/h2-6,11-12H,7-10H2,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.975 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -5.03866	SlogP: 2.8476	Reactive groups: 0

Topological Properties
Globularity: 0.0138354	Sterimol/B1: 2.9329	Sterimol/B2: 3.1291	Sterimol/B3: 3.68299
Sterimol/B4: 5.46118	Sterimol/L: 18.8395

Surface and Volume Properties
Accessible surface: 593.221	Positive charged surface: 421.882	Negative charged surface: 159.411	Volume: 317
Hydrophobic surface: 469.483	Hydrophilic surface: 123.738

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.