MMsINC Database Search


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MMsINC code: MMs02168606

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(NCCNc1cc(nc2c1cccc2)-c1ccccc1)C

InChI:

InChI=1/C19H19N3O/c1-14(23)20-11-12-21-19-13-18(15-7-3-2-4-8-15)22-17-10-6-5-9-16(17)19/h2-10,13H,11-12H2,1H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.874 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.34499	SlogP: 3.4498	Reactive groups: 0

Topological Properties
Globularity: 0.00829188	Sterimol/B1: 2.38275	Sterimol/B2: 2.51278	Sterimol/B3: 5.1968
Sterimol/B4: 8.59676	Sterimol/L: 16.264

Surface and Volume Properties
Accessible surface: 584.527	Positive charged surface: 340.877	Negative charged surface: 232.467	Volume: 309.25
Hydrophobic surface: 496.243	Hydrophilic surface: 88.284

Pharmacophoric Properties
Hydrogen bond donors: 2	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.