MMsINC Database Search


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

MMsINC code: MMs00382333

Type: Neutral
Formula: C₂₂H₂₃NO₂

SMILES:

O=C1N(C2CCCC(C)C2C)C(=O)c2c3c1ccc1CCc(c13)cc2

InChI:

InChI=1/C22H23NO2/c1-12-4-3-5-18(13(12)2)23-21(24)16-10-8-14-6-7-15-9-11-17(22(23)25)20(16)19(14)15/h8-13,18H,3-7H2,1-2H3/t12-,13-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8085 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -6.84654	SlogP: 4.35904	Reactive groups: 0

Topological Properties
Globularity: 0.0871544	Sterimol/B1: 3.58584	Sterimol/B2: 3.93185	Sterimol/B3: 4.51506
Sterimol/B4: 6.03351	Sterimol/L: 15.1117

Surface and Volume Properties
Accessible surface: 546.519	Positive charged surface: 349.452	Negative charged surface: 186.532	Volume: 328
Hydrophobic surface: 470.839	Hydrophilic surface: 75.68

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.