MMsINC Database Search


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MMsINC code: MMs03261407

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

O=C(n1nc2-c3c(CCc2c1)cccc3)c1ccc(cc1)C

InChI:

InChI=1/C19H16N2O/c1-13-6-8-15(9-7-13)19(22)21-12-16-11-10-14-4-2-3-5-17(14)18(16)20-21/h2-9,12H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.921 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -5.27159	SlogP: 3.64556	Reactive groups: 0

Topological Properties
Globularity: 0.0146732	Sterimol/B1: 2.91869	Sterimol/B2: 2.9227	Sterimol/B3: 3.77806
Sterimol/B4: 6.84043	Sterimol/L: 15.3613

Surface and Volume Properties
Accessible surface: 534.176	Positive charged surface: 309.744	Negative charged surface: 224.431	Volume: 285.75
Hydrophobic surface: 464.341	Hydrophilic surface: 69.835

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.