MMsINC Database Search


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MMsINC code: MMs02984364

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(NCCC)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C19H18N2O/c1-2-12-20-19(22)16-13-18(14-8-4-3-5-9-14)21-17-11-7-6-10-15(16)17/h3-11,13H,2,12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4127 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -5.04371	SlogP: 4.0416	Reactive groups: 0

Topological Properties
Globularity: 0.0103054	Sterimol/B1: 2.46265	Sterimol/B2: 2.50831	Sterimol/B3: 4.87563
Sterimol/B4: 8.51989	Sterimol/L: 15.144

Surface and Volume Properties
Accessible surface: 569.265	Positive charged surface: 330.187	Negative charged surface: 226.046	Volume: 297.5
Hydrophobic surface: 489.802	Hydrophilic surface: 79.463

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.