MMsINC Database Search


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MMsINC code: MMs00114405

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O(C)c1cc2c(nc(cc2Nc2ccccc2C)C)cc1

InChI:

InChI=1/C18H18N2O/c1-12-6-4-5-7-16(12)20-18-10-13(2)19-17-9-8-14(21-3)11-15(17)18/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)=103.311 kcal/mol

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

Topological Properties
Globularity: 0.0718847	Sterimol/B1: 2.24029	Sterimol/B2: 2.26823	Sterimol/B3: 4.72864
Sterimol/B4: 9.21529	Sterimol/L: 14.3419

Surface and Volume Properties
Accessible surface: 527.584	Positive charged surface: 339.06	Negative charged surface: 182.933	Volume: 283.875
Hydrophobic surface: 495.564	Hydrophilic surface: 32.02

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.