MMsINC Database Search


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MMsINC code: MMs00089945

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(CCn1c2c(nc1C)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C17H18N2O2/c1-13-18-16-5-3-4-6-17(16)19(13)11-12-21-15-9-7-14(20-2)8-10-15/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9854 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.58598	SlogP: 3.69872	Reactive groups: 0

Topological Properties
Globularity: 0.110494	Sterimol/B1: 2.08223	Sterimol/B2: 2.45532	Sterimol/B3: 5.4186
Sterimol/B4: 7.70641	Sterimol/L: 15.9923

Surface and Volume Properties
Accessible surface: 548.627	Positive charged surface: 353.143	Negative charged surface: 195.484	Volume: 282.75
Hydrophobic surface: 505.154	Hydrophilic surface: 43.473

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.