MMsINC Database Search


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

MMsINC code: MMs02791763

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

OCc1cc(ccc1)-c1ccc(NCC)cc1

InChI:

InChI=1/C15H17NO/c1-2-16-15-8-6-13(7-9-15)14-5-3-4-12(10-14)11-17/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)=64.9923 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -3.70595	SlogP: 3.5441	Reactive groups: 0

Topological Properties
Globularity: 0.0132768	Sterimol/B1: 2.45118	Sterimol/B2: 2.83897	Sterimol/B3: 3.58412
Sterimol/B4: 5.11016	Sterimol/L: 15.1866

Surface and Volume Properties
Accessible surface: 486.847	Positive charged surface: 300.909	Negative charged surface: 173.998	Volume: 241.375
Hydrophobic surface: 378.693	Hydrophilic surface: 108.154

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.