MMsINC Database Search


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

MMsINC code: MMs01467448

Type: Neutral
Formula: C₂₃H₃₀N₂O₃

SMILES:

O(C(=O)c1cc(n(c1C)-c1ccc(cc1)C)C)CC(=O)N1C(CCCC1C)C

InChI:

InChI=1/C23H30N2O3/c1-15-9-11-20(12-10-15)25-18(4)13-21(19(25)5)23(27)28-14-22(26)24-16(2)7-6-8-17(24)3/h9-13,16-17H,6-8,14H2,1-5H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.424 kcal/mol

Physical Properties
Molecular Weight: 382.504 g/mol	logS: -4.50355	SlogP: 4.34886	Reactive groups: 0

Topological Properties
Globularity: 0.0299388	Sterimol/B1: 3.40009	Sterimol/B2: 3.70209	Sterimol/B3: 3.70931
Sterimol/B4: 5.91899	Sterimol/L: 20.7056

Surface and Volume Properties
Accessible surface: 694.016	Positive charged surface: 458.154	Negative charged surface: 235.862	Volume: 391.625
Hydrophobic surface: 597.783	Hydrophilic surface: 96.233

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

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.