MMsINC Database Search


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MMsINC code: MMs00123303

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C)c1ccc(Nc2cc(nc3c2cc(OC)cc3)C)cc1

InChI:

InChI=1/C18H18N2O2/c1-12-10-18(20-13-4-6-14(21-2)7-5-13)16-11-15(22-3)8-9-17(16)19-12/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)=110.92 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.00789	SlogP: 4.30402	Reactive groups: 0

Topological Properties
Globularity: 0.0272182	Sterimol/B1: 2.21457	Sterimol/B2: 2.53645	Sterimol/B3: 3.66188
Sterimol/B4: 8.91523	Sterimol/L: 17.0509

Surface and Volume Properties
Accessible surface: 550.367	Positive charged surface: 382.164	Negative charged surface: 162.614	Volume: 291.75
Hydrophobic surface: 501.289	Hydrophilic surface: 49.078

Pharmacophoric Properties
Hydrogen bond donors: 1	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.