MMsINC Database Search


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

MMsINC code: MMs00745112

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

O(CCCCOc1ccccc1)c1c2ncccc2ccc1

InChI:

InChI=1/C19H19NO2/c1-2-10-17(11-3-1)21-14-4-5-15-22-18-12-6-8-16-9-7-13-20-19(16)18/h1-3,6-13H,4-5,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4013 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -4.27206	SlogP: 4.4728	Reactive groups: 0

Topological Properties
Globularity: 0.00599921	Sterimol/B1: 2.3784	Sterimol/B2: 2.3788	Sterimol/B3: 4.30612
Sterimol/B4: 5.67893	Sterimol/L: 19.5367

Surface and Volume Properties
Accessible surface: 591.245	Positive charged surface: 374.459	Negative charged surface: 211.251	Volume: 302
Hydrophobic surface: 560.595	Hydrophilic surface: 30.65

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.