MMsINC Database Search


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

MMsINC code: MMs01715178

Type: Neutral
Formula: C₂₁H₂₃N₃O₆

SMILES:

O(C)c1cc(ccc1OC)-c1nc2N(CCCC)C(=O)NC(=O)c2c(c1)C(OC)=O

InChI:

InChI=1/C21H23N3O6/c1-5-6-9-24-18-17(19(25)23-21(24)27)13(20(26)30-4)11-14(22-18)12-7-8-15(28-2)16(10-12)29-3/h7-8,10-11H,5-6,9H2,1-4H3,(H,23,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8259 kcal/mol

Physical Properties
Molecular Weight: 413.43 g/mol	logS: -4.8069	SlogP: 3.0223	Reactive groups: 0

Topological Properties
Globularity: 0.0748339	Sterimol/B1: 2.11959	Sterimol/B2: 2.41292	Sterimol/B3: 5.07393
Sterimol/B4: 12.7775	Sterimol/L: 15.8371

Surface and Volume Properties
Accessible surface: 660.577	Positive charged surface: 486.591	Negative charged surface: 169.546	Volume: 378.125
Hydrophobic surface: 472.394	Hydrophilic surface: 188.183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.