MMsINC Database Search


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

MMsINC code: MMs02674282

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

O(CC)c1ccc(NCc2ccc(O)cc2)cc1

InChI:

InChI=1/C15H17NO2/c1-2-18-15-9-5-13(6-10-15)16-11-12-3-7-14(17)8-4-12/h3-10,16-17H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5285 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -2.96488	SlogP: 3.6694	Reactive groups: 0

Topological Properties
Globularity: 0.0424035	Sterimol/B1: 2.6207	Sterimol/B2: 3.62204	Sterimol/B3: 3.62206
Sterimol/B4: 4.65141	Sterimol/L: 17.8096

Surface and Volume Properties
Accessible surface: 512.61	Positive charged surface: 329.075	Negative charged surface: 183.535	Volume: 250.75
Hydrophobic surface: 412.109	Hydrophilic surface: 100.501

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.