MMsINC Database Search


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

MMsINC code: MMs02238382

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

o1c2cc(ccc2c2c1cccc2)C(O)CC1NCCCC1

InChI:

InChI=1/C19H21NO2/c21-17(12-14-5-3-4-10-20-14)13-8-9-16-15-6-1-2-7-18(15)22-19(16)11-13/h1-2,6-9,11,14,17,20-21H,3-5,10,12H2/t14-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9593 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -5.17077	SlogP: 4.2471	Reactive groups: 0

Topological Properties
Globularity: 0.0436457	Sterimol/B1: 3.01187	Sterimol/B2: 3.73075	Sterimol/B3: 4.27897
Sterimol/B4: 4.73065	Sterimol/L: 17.8379

Surface and Volume Properties
Accessible surface: 552.955	Positive charged surface: 356.95	Negative charged surface: 185.149	Volume: 296.75
Hydrophobic surface: 489.507	Hydrophilic surface: 63.448

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02238383
NCID-ZINC01580918