MMsINC Database Search


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

MMsINC code: MMs00722419

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

O(CC(=O)NCCCc1ccccc1)c1cc(cc(c1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3727 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -4.58681	SlogP: 3.43121	Reactive groups: 0

Topological Properties
Globularity: 0.0254921	Sterimol/B1: 1.969	Sterimol/B2: 3.61666	Sterimol/B3: 3.6183
Sterimol/B4: 7.04473	Sterimol/L: 20.2448

Surface and Volume Properties
Accessible surface: 627.991	Positive charged surface: 400.85	Negative charged surface: 227.141	Volume: 318.375
Hydrophobic surface: 567.316	Hydrophilic surface: 60.675

Pharmacophoric Properties
Hydrogen bond donors: 1	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.