MMsINC Database Search


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MMsINC code: MMs00778420

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

O(CCOc1ccccc1)c1c2ncccc2ccc1

InChI:

InChI=1/C17H15NO2/c1-2-8-15(9-3-1)19-12-13-20-16-10-4-6-14-7-5-11-18-17(14)16/h1-11H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4637 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -3.86852	SlogP: 3.6926	Reactive groups: 0

Topological Properties
Globularity: 0.0445929	Sterimol/B1: 3.2082	Sterimol/B2: 3.49319	Sterimol/B3: 4.16692
Sterimol/B4: 5.4669	Sterimol/L: 16.1484

Surface and Volume Properties
Accessible surface: 528.39	Positive charged surface: 328.585	Negative charged surface: 194.27	Volume: 264
Hydrophobic surface: 499.113	Hydrophilic surface: 29.277

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.