MMsINC Database Search


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MMsINC code: MMs02936212

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(CCCn1c2c(nc1)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C17H18N2O2/c1-20-14-7-9-15(10-8-14)21-12-4-11-19-13-18-16-5-2-3-6-17(16)19/h2-3,5-10,13H,4,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5585 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.79546	SlogP: 3.7804	Reactive groups: 0

Topological Properties
Globularity: 0.0549741	Sterimol/B1: 2.2935	Sterimol/B2: 4.39862	Sterimol/B3: 4.69391
Sterimol/B4: 5.33839	Sterimol/L: 18.6139

Surface and Volume Properties
Accessible surface: 557.464	Positive charged surface: 380.021	Negative charged surface: 177.443	Volume: 285.875
Hydrophobic surface: 512.773	Hydrophilic surface: 44.691

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.