MMsINC Database Search


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MMsINC code: MMs00263481

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O(CCCC)c1ccc(cc1)-c1nc2c(nc1)cccc2

InChI:

InChI=1/C18H18N2O/c1-2-3-12-21-15-10-8-14(9-11-15)18-13-19-16-6-4-5-7-17(16)20-18/h4-11,13H,2-3,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4228 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.17384	SlogP: 4.4757	Reactive groups: 0

Topological Properties
Globularity: 0.00630825	Sterimol/B1: 2.37488	Sterimol/B2: 2.37639	Sterimol/B3: 3.77895
Sterimol/B4: 4.35821	Sterimol/L: 19.856

Surface and Volume Properties
Accessible surface: 558.2	Positive charged surface: 356.645	Negative charged surface: 196.147	Volume: 289
Hydrophobic surface: 485.942	Hydrophilic surface: 72.258

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.