MMsINC Database Search


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

MMsINC code: MMs02860302

Type: Neutral
Formula: C₂₁H₂₉NO₂

SMILES:

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

InChI:

InChI=1/C21H29NO2/c1-5-22(6-2)15-14-21(16(3)4,20(23)24)19-13-9-11-17-10-7-8-12-18(17)19/h7-13,16H,5-6,14-15H2,1-4H3,(H,23,24)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.985 kcal/mol

Physical Properties
Molecular Weight: 327.468 g/mol	logS: -5.15448	SlogP: 4.5501	Reactive groups: 0

Topological Properties
Globularity: 0.245417	Sterimol/B1: 2.3975	Sterimol/B2: 5.76023	Sterimol/B3: 5.8211
Sterimol/B4: 7.10412	Sterimol/L: 13.4317

Surface and Volume Properties
Accessible surface: 571.6	Positive charged surface: 366.443	Negative charged surface: 196.391	Volume: 342.125
Hydrophobic surface: 436.799	Hydrophilic surface: 134.801

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.