MMsINC Database Search


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

MMsINC code: MMs01418984

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

O(CC(=O)NC1CCCCC1C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H23NO2/c1-14-6-2-5-9-18(14)20-19(21)13-22-17-11-10-15-7-3-4-8-16(15)12-17/h3-4,7-8,10-12,14,18H,2,5-6,9,13H2,1H3,(H,20,21)/t14-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3991 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -5.15862	SlogP: 3.9135	Reactive groups: 0

Topological Properties
Globularity: 0.0636214	Sterimol/B1: 2.26913	Sterimol/B2: 3.27613	Sterimol/B3: 4.72553
Sterimol/B4: 6.51867	Sterimol/L: 17.5715

Surface and Volume Properties
Accessible surface: 568.014	Positive charged surface: 364.016	Negative charged surface: 193.783	Volume: 305.625
Hydrophobic surface: 508.544	Hydrophilic surface: 59.47

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.