MMsINC Database Search


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MMsINC code: MMs01752369

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C)c1cc(ccc1)-c1nc(OC(C)C)c2c(n1)cccc2

InChI:

InChI=1/C18H18N2O2/c1-12(2)22-18-15-9-4-5-10-16(15)19-17(20-18)13-7-6-8-14(11-13)21-3/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.78 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -5.88652	SlogP: 4.0926	Reactive groups: 0

Topological Properties
Globularity: 0.0366328	Sterimol/B1: 2.02266	Sterimol/B2: 3.05566	Sterimol/B3: 4.69104
Sterimol/B4: 8.82654	Sterimol/L: 15.1782

Surface and Volume Properties
Accessible surface: 559.848	Positive charged surface: 356.978	Negative charged surface: 192.513	Volume: 295
Hydrophobic surface: 476.758	Hydrophilic surface: 83.09

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.