MMsINC Database Search


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

MMsINC code: MMs02341846

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O(Cc1ccccc1CN1CCC=C1)C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C21H21NO2/c23-21(13-12-18-8-2-1-3-9-18)24-17-20-11-5-4-10-19(20)16-22-14-6-7-15-22/h1-6,8-14H,7,15-17H2/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2634 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -4.21511	SlogP: 4.6954	Reactive groups: 0

Topological Properties
Globularity: 0.0196707	Sterimol/B1: 3.09796	Sterimol/B2: 3.85318	Sterimol/B3: 4.34226
Sterimol/B4: 5.38294	Sterimol/L: 20.0156

Surface and Volume Properties
Accessible surface: 615.727	Positive charged surface: 366.509	Negative charged surface: 249.217	Volume: 329.875
Hydrophobic surface: 539.025	Hydrophilic surface: 76.702

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.