MMsINC Database Search


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MMsINC code: MMs02956412

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O1c2cc(ccc2OC1)\C=N\c1nc2c(n1CCCC)cccc2

InChI:

InChI=1/C19H19N3O2/c1-2-3-10-22-16-7-5-4-6-15(16)21-19(22)20-12-14-8-9-17-18(11-14)24-13-23-17/h4-9,11-12H,2-3,10,13H2,1H3/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4738 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -5.22437	SlogP: 4.5821	Reactive groups: 0

Topological Properties
Globularity: 0.0336687	Sterimol/B1: 2.10992	Sterimol/B2: 2.52029	Sterimol/B3: 4.08263
Sterimol/B4: 10.2805	Sterimol/L: 17.5577

Surface and Volume Properties
Accessible surface: 603.239	Positive charged surface: 403.125	Negative charged surface: 200.113	Volume: 316.625
Hydrophobic surface: 475.123	Hydrophilic surface: 128.116

Pharmacophoric Properties
Hydrogen bond donors: 0	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.