MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02974343

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O(CCOc1c2ncccc2ccc1)c1cc(ccc1)C

InChI:

InChI=1/C18H17NO2/c1-14-5-2-8-16(13-14)20-11-12-21-17-9-3-6-15-7-4-10-19-18(15)17/h2-10,13H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0865 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.34244	SlogP: 4.00102	Reactive groups: 0

Topological Properties
Globularity: 0.0555079	Sterimol/B1: 2.49144	Sterimol/B2: 3.11016	Sterimol/B3: 4.74808
Sterimol/B4: 6.14562	Sterimol/L: 16.1496

Surface and Volume Properties
Accessible surface: 560.189	Positive charged surface: 354.594	Negative charged surface: 200.296	Volume: 284.125
Hydrophobic surface: 531.203	Hydrophilic surface: 28.986

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.