MMsINC Database Search


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MMsINC code: MMs00117531

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O(C)c1c2nc(cc(Nc3ccccc3C)c2ccc1)C

InChI:

InChI=1/C18H18N2O/c1-12-7-4-5-9-15(12)20-16-11-13(2)19-18-14(16)8-6-10-17(18)21-3/h4-11H,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.311 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.11798	SlogP: 4.60384	Reactive groups: 0

Topological Properties
Globularity: 0.0620743	Sterimol/B1: 2.43213	Sterimol/B2: 2.83822	Sterimol/B3: 4.42908
Sterimol/B4: 7.80604	Sterimol/L: 15.3984

Surface and Volume Properties
Accessible surface: 527.654	Positive charged surface: 342.96	Negative charged surface: 179.103	Volume: 283.625
Hydrophobic surface: 499.91	Hydrophilic surface: 27.744

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.