MMsINC Database Search


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

MMsINC code: MMs02860336

Type: Neutral
Formula: C₂₂H₃₁NO₂

SMILES:

OC(=O)C(C(C)C)(CCCN(CC)CC)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H31NO2/c1-5-23(6-2)16-10-15-22(17(3)4,21(24)25)20-14-9-12-18-11-7-8-13-19(18)20/h7-9,11-14,17H,5-6,10,15-16H2,1-4H3,(H,24,25)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.397 kcal/mol

Physical Properties
Molecular Weight: 341.495 g/mol	logS: -5.35625	SlogP: 4.9402	Reactive groups: 0

Topological Properties
Globularity: 0.266775	Sterimol/B1: 3.73268	Sterimol/B2: 4.27523	Sterimol/B3: 5.74277
Sterimol/B4: 7.50502	Sterimol/L: 13.3094

Surface and Volume Properties
Accessible surface: 609.161	Positive charged surface: 408.985	Negative charged surface: 196.661	Volume: 362.5
Hydrophobic surface: 475.239	Hydrophilic surface: 133.922

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.