MMsINC Database Search


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MMsINC code: MMs03804036

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

Oc1c2ncccc2c(cc1)CNc1cc(cc(c1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2285 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.12367	SlogP: 4.43574	Reactive groups: 0

Topological Properties
Globularity: 0.143632	Sterimol/B1: 2.37092	Sterimol/B2: 2.57547	Sterimol/B3: 5.60682
Sterimol/B4: 6.2493	Sterimol/L: 14.8223

Surface and Volume Properties
Accessible surface: 542.355	Positive charged surface: 347.393	Negative charged surface: 191.084	Volume: 284.75
Hydrophobic surface: 458.519	Hydrophilic surface: 83.836

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.