MMsINC Database Search


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

MMsINC code: MMs00747516

Type: Neutral
Formula: C₂₃H₂₃NO

SMILES:

O(CCCn1c2c(c3c1cccc3)cccc2)c1ccc(cc1C)C

InChI:

InChI=1/C23H23NO/c1-17-12-13-23(18(2)16-17)25-15-7-14-24-21-10-5-3-8-19(21)20-9-4-6-11-22(20)24/h3-6,8-13,16H,7,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7124 kcal/mol

Physical Properties
Molecular Weight: 329.443 g/mol	logS: -6.09635	SlogP: 6.14684	Reactive groups: 0

Topological Properties
Globularity: 0.0762506	Sterimol/B1: 3.18662	Sterimol/B2: 5.51141	Sterimol/B3: 5.96444
Sterimol/B4: 5.96819	Sterimol/L: 17.6351

Surface and Volume Properties
Accessible surface: 630.979	Positive charged surface: 371.314	Negative charged surface: 248.844	Volume: 348.5
Hydrophobic surface: 629.964	Hydrophilic surface: 1.015

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.