MMsINC Database Search


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

MMsINC code: MMs00586125

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O1CCc2c(cccc2)C1CNC(=O)CCc1ccccc1

InChI:

InChI=1/C19H21NO2/c21-19(11-10-15-6-2-1-3-7-15)20-14-18-17-9-5-4-8-16(17)12-13-22-18/h1-9,18H,10-14H2,(H,20,21)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4641 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -3.56881	SlogP: 3.14484	Reactive groups: 0

Topological Properties
Globularity: 0.0358309	Sterimol/B1: 3.13892	Sterimol/B2: 3.76396	Sterimol/B3: 4.37175
Sterimol/B4: 5.35436	Sterimol/L: 18.5613

Surface and Volume Properties
Accessible surface: 576.864	Positive charged surface: 374.753	Negative charged surface: 202.111	Volume: 303.625
Hydrophobic surface: 525.158	Hydrophilic surface: 51.706

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.