MMsINC Database Search


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

MMsINC code: MMs00910256

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O(CC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)c1ccccc1C

InChI:

InChI=1/C23H22N2O2/c1-3-25-20-10-6-5-9-18(20)19-14-17(12-13-21(19)25)24-23(26)15-27-22-11-7-4-8-16(22)2/h4-14H,3,15H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.555 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -5.94996	SlogP: 5.40672	Reactive groups: 0

Topological Properties
Globularity: 0.0192356	Sterimol/B1: 2.35579	Sterimol/B2: 3.24303	Sterimol/B3: 3.99198
Sterimol/B4: 7.78723	Sterimol/L: 19.367

Surface and Volume Properties
Accessible surface: 653.914	Positive charged surface: 388.823	Negative charged surface: 253.431	Volume: 360.625
Hydrophobic surface: 583.315	Hydrophilic surface: 70.599

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.