MMsINC Database Search


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

MMsINC code: MMs02732550

Type: Neutral
Formula: C₂₂H₁₇NO₂

SMILES:

O(C(=O)c1n(c2c(cccc2)c1-c1ccccc1)-c1ccccc1)C

InChI:

InChI=1/C22H17NO2/c1-25-22(24)21-20(16-10-4-2-5-11-16)18-14-8-9-15-19(18)23(21)17-12-6-3-7-13-17/h2-15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.935 kcal/mol

Physical Properties
Molecular Weight: 327.383 g/mol	logS: -6.35368	SlogP: 5.0841	Reactive groups: 0

Topological Properties
Globularity: 0.097371	Sterimol/B1: 1.969	Sterimol/B2: 3.45694	Sterimol/B3: 3.52079
Sterimol/B4: 10.4822	Sterimol/L: 15.1969

Surface and Volume Properties
Accessible surface: 572.532	Positive charged surface: 350.61	Negative charged surface: 217.342	Volume: 327.75
Hydrophobic surface: 549.422	Hydrophilic surface: 23.11

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.