MMsINC Database Search


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

MMsINC code: MMs01025078

Type: Neutral
Formula: C₂₃H₂₈N₂O₃

SMILES:

O(CC)c1ccc(cc1)CCNCc1c2c(n(CC)c1C(O)=O)cc(cc2)C

InChI:

InChI=1/C23H28N2O3/c1-4-25-21-14-16(3)6-11-19(21)20(22(25)23(26)27)15-24-13-12-17-7-9-18(10-8-17)28-5-2/h6-11,14,24H,4-5,12-13,15H2,1-3H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3198 kcal/mol

Physical Properties
Molecular Weight: 380.488 g/mol	logS: -4.4397	SlogP: 4.93159	Reactive groups: 0

Topological Properties
Globularity: 0.0210492	Sterimol/B1: 2.49606	Sterimol/B2: 3.37955	Sterimol/B3: 3.97884
Sterimol/B4: 8.27103	Sterimol/L: 20.9595

Surface and Volume Properties
Accessible surface: 713.46	Positive charged surface: 479.422	Negative charged surface: 228.906	Volume: 390.5
Hydrophobic surface: 565.565	Hydrophilic surface: 147.895

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.