MMsINC Database Search


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MMsINC code: MMs01404562

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(Nc1c2c(ccc1)cccc2)CNc1ccccc1C

InChI:

InChI=1/C19H18N2O/c1-14-7-2-5-11-17(14)20-13-19(22)21-18-12-6-9-15-8-3-4-10-16(15)18/h2-12,20H,13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.718 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -5.21612	SlogP: 4.19882	Reactive groups: 0

Topological Properties
Globularity: 0.020222	Sterimol/B1: 2.20804	Sterimol/B2: 2.9463	Sterimol/B3: 3.64
Sterimol/B4: 6.89244	Sterimol/L: 17.0837

Surface and Volume Properties
Accessible surface: 547.328	Positive charged surface: 312.136	Negative charged surface: 225.193	Volume: 295.375
Hydrophobic surface: 503.472	Hydrophilic surface: 43.856

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.