MMsINC Database Search


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

MMsINC code: MMs00460020

Type: Neutral
Formula: C₂₇H₃₈N₂O₂

SMILES:

O1CCC(CC1(C)C)(Cc1ccccc1)CCN(Cc1ccc(N(C)C)cc1)C(=O)C

InChI:

InChI=1/C27H38N2O2/c1-22(30)29(20-24-11-13-25(14-12-24)28(4)5)17-15-27(16-18-31-26(2,3)21-27)19-23-9-7-6-8-10-23/h6-14H,15-21H2,1-5H3/t27-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=236.493 kcal/mol

Physical Properties
Molecular Weight: 422.613 g/mol	logS: -5.00471	SlogP: 5.57567	Reactive groups: 0

Topological Properties
Globularity: 0.0921941	Sterimol/B1: 2.39369	Sterimol/B2: 2.52794	Sterimol/B3: 5.22075
Sterimol/B4: 9.7728	Sterimol/L: 18.4606

Surface and Volume Properties
Accessible surface: 687.202	Positive charged surface: 481.217	Negative charged surface: 205.985	Volume: 444.875
Hydrophobic surface: 626.111	Hydrophilic surface: 61.091

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.