MMsINC Database Search


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MMsINC code: MMs00830694

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

Oc1ccc(Nc2cc(nc3c2cc(cc3C)C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9597 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.17957	SlogP: 4.60926	Reactive groups: 0

Topological Properties
Globularity: 0.0372429	Sterimol/B1: 2.18469	Sterimol/B2: 2.78714	Sterimol/B3: 3.19479
Sterimol/B4: 8.95311	Sterimol/L: 15.0961

Surface and Volume Properties
Accessible surface: 534.181	Positive charged surface: 333.41	Negative charged surface: 195.676	Volume: 282.625
Hydrophobic surface: 461.245	Hydrophilic surface: 72.936

Pharmacophoric Properties
Hydrogen bond donors: 2	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.