MMsINC Database Search


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

MMsINC code: MMs01364467

Type: Neutral
Formula: C₂₄H₂₄N₂O₅

SMILES:

O(C(=O)c1c2CCCc2nc2c1cccc2)CC(=O)c1c(C(OCC)=O)c([nH]c1C)C

InChI:

InChI=1/C24H24N2O5/c1-4-30-23(28)21-14(3)25-13(2)20(21)19(27)12-31-24(29)22-15-8-5-6-10-17(15)26-18-11-7-9-16(18)22/h5-6,8,10,25H,4,7,9,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.888 kcal/mol

Physical Properties
Molecular Weight: 420.465 g/mol	logS: -4.80693	SlogP: 3.88478	Reactive groups: 0

Topological Properties
Globularity: 0.0463143	Sterimol/B1: 2.22601	Sterimol/B2: 2.55945	Sterimol/B3: 5.15301
Sterimol/B4: 10.1687	Sterimol/L: 16.9419

Surface and Volume Properties
Accessible surface: 730.327	Positive charged surface: 436.065	Negative charged surface: 289.329	Volume: 401.75
Hydrophobic surface: 561.62	Hydrophilic surface: 168.707

Pharmacophoric Properties
Hydrogen bond donors: 1	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.