MMsINC Database Search


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

MMsINC code: MMs01030519

Type: Neutral
Formula: C₂₄H₃₀N₂O₃

SMILES:

O(C(C)C)CCCNCc1c2c(n(Cc3ccc(cc3)C)c1C(O)=O)cccc2

InChI:

InChI=1/C24H30N2O3/c1-17(2)29-14-6-13-25-15-21-20-7-4-5-8-22(20)26(23(21)24(27)28)16-19-11-9-18(3)10-12-19/h4-5,7-12,17,25H,6,13-16H2,1-3H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9145 kcal/mol

Physical Properties
Molecular Weight: 394.515 g/mol	logS: -4.67226	SlogP: 5.13372	Reactive groups: 0

Topological Properties
Globularity: 0.0396027	Sterimol/B1: 2.14947	Sterimol/B2: 2.88703	Sterimol/B3: 5.47088
Sterimol/B4: 8.54167	Sterimol/L: 21.5995

Surface and Volume Properties
Accessible surface: 732.962	Positive charged surface: 484.329	Negative charged surface: 243.5	Volume: 407.375
Hydrophobic surface: 585.35	Hydrophilic surface: 147.612

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.