MMsINC Database Search


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

MMsINC code: MMs00844292

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

O(C(C(=O)NCc1ccc(cc1)C(C)C)c1ccccc1)C

InChI:

InChI=1/C19H23NO2/c1-14(2)16-11-9-15(10-12-16)13-20-19(21)18(22-3)17-7-5-4-6-8-17/h4-12,14,18H,13H2,1-3H3,(H,20,21)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7235 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -4.94591	SlogP: 4.1758	Reactive groups: 0

Topological Properties
Globularity: 0.0901133	Sterimol/B1: 3.46907	Sterimol/B2: 3.91994	Sterimol/B3: 4.53228
Sterimol/B4: 6.28336	Sterimol/L: 15.9973

Surface and Volume Properties
Accessible surface: 601.276	Positive charged surface: 399.121	Negative charged surface: 202.155	Volume: 316.875
Hydrophobic surface: 523.445	Hydrophilic surface: 77.831

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.