MMsINC Database Search


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MMsINC code: MMs01264181

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(Nc1ccccc1CC)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H18N2O/c1-2-13-7-3-5-9-16(13)20-18(21)11-14-12-19-17-10-6-4-8-15(14)17/h3-10,12,19H,2,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8528 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.38193	SlogP: 3.91144	Reactive groups: 0

Topological Properties
Globularity: 0.1011	Sterimol/B1: 2.52356	Sterimol/B2: 2.82172	Sterimol/B3: 5.19024
Sterimol/B4: 6.87704	Sterimol/L: 14.9792

Surface and Volume Properties
Accessible surface: 533.062	Positive charged surface: 322.611	Negative charged surface: 207.112	Volume: 283.25
Hydrophobic surface: 442.313	Hydrophilic surface: 90.749

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.