MMsINC Database Search


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MMsINC code: MMs02105547

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

O=C1N(c2n(nc(c2)C)-c2c1cccc2)CCc1ccccc1

InChI:

InChI=1/C19H17N3O/c1-14-13-18-21(12-11-15-7-3-2-4-8-15)19(23)16-9-5-6-10-17(16)22(18)20-14/h2-10,13H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.272 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -4.21131	SlogP: 3.38359	Reactive groups: 0

Topological Properties
Globularity: 0.021328	Sterimol/B1: 1.969	Sterimol/B2: 2.75315	Sterimol/B3: 2.7732
Sterimol/B4: 9.61857	Sterimol/L: 16.3423

Surface and Volume Properties
Accessible surface: 550.853	Positive charged surface: 299.48	Negative charged surface: 251.373	Volume: 301.375
Hydrophobic surface: 509.424	Hydrophilic surface: 41.429

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.