MMsINC Database Search


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

MMsINC code: MMs00234333

Type: Neutral
Formula: C₂₀H₂₃NO

SMILES:

O=C(N1CCC(CC1)Cc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H23NO/c1-16-7-9-19(10-8-16)20(22)21-13-11-18(12-14-21)15-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1801 kcal/mol

Physical Properties
Molecular Weight: 293.41 g/mol	logS: -4.67047	SlogP: 4.08989	Reactive groups: 0

Topological Properties
Globularity: 0.0514613	Sterimol/B1: 3.05482	Sterimol/B2: 3.18012	Sterimol/B3: 4.01148
Sterimol/B4: 5.32204	Sterimol/L: 18.189

Surface and Volume Properties
Accessible surface: 558.739	Positive charged surface: 360.033	Negative charged surface: 198.706	Volume: 312
Hydrophobic surface: 526.784	Hydrophilic surface: 31.955

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.