MMsINC Database Search


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MMsINC code: MMs00658836

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(N)c1c2c(nc(-c3ccc(cc3)CC)c1C)cccc2

InChI:

InChI=1/C19H18N2O/c1-3-13-8-10-14(11-9-13)18-12(2)17(19(20)22)15-6-4-5-7-16(15)21-18/h4-11H,3H2,1-2H3,(H2,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2162 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -5.77033	SlogP: 3.87149	Reactive groups: 0

Topological Properties
Globularity: 0.0413122	Sterimol/B1: 2.44794	Sterimol/B2: 3.76953	Sterimol/B3: 4.65828
Sterimol/B4: 5.59672	Sterimol/L: 16.154

Surface and Volume Properties
Accessible surface: 537.49	Positive charged surface: 314.655	Negative charged surface: 215.685	Volume: 291.75
Hydrophobic surface: 405.236	Hydrophilic surface: 132.254

Pharmacophoric Properties
Hydrogen bond donors: 1	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.