MMsINC Database Search


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MMsINC code: MMs01405408

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C)c1cc(ccc1)-c1nn(cc1CO)Cc1ccccc1

InChI:

InChI=1/C18H18N2O2/c1-22-17-9-5-8-15(10-17)18-16(13-21)12-20(19-18)11-14-6-3-2-4-7-14/h2-10,12,21H,11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0646 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.69941	SlogP: 3.6321	Reactive groups: 0

Topological Properties
Globularity: 0.0975992	Sterimol/B1: 2.79896	Sterimol/B2: 3.45064	Sterimol/B3: 4.27005
Sterimol/B4: 9.28093	Sterimol/L: 14.5629

Surface and Volume Properties
Accessible surface: 568.676	Positive charged surface: 379.061	Negative charged surface: 189.615	Volume: 297.375
Hydrophobic surface: 467.47	Hydrophilic surface: 101.206

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.