MMsINC Database Search


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

MMsINC code: MMs02620811

Type: Neutral
Formula: C₂₃H₂₂N₂O₅

SMILES:

O=C1N(CCc2c3cc(ccc3[nH]c2C(OCC)=O)CCO)C(=O)c2c1cccc2

InChI:

InChI=1/C23H22N2O5/c1-2-30-23(29)20-15(18-13-14(10-12-26)7-8-19(18)24-20)9-11-25-21(27)16-5-3-4-6-17(16)22(25)28/h3-8,13,24,26H,2,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3728 kcal/mol

Physical Properties
Molecular Weight: 406.438 g/mol	logS: -4.74835	SlogP: 2.71804	Reactive groups: 0

Topological Properties
Globularity: 0.0325364	Sterimol/B1: 2.30339	Sterimol/B2: 2.57441	Sterimol/B3: 3.08301
Sterimol/B4: 14.1067	Sterimol/L: 16.6944

Surface and Volume Properties
Accessible surface: 693.243	Positive charged surface: 448.751	Negative charged surface: 240.202	Volume: 379.875
Hydrophobic surface: 502.299	Hydrophilic surface: 190.944

Pharmacophoric Properties
Hydrogen bond donors: 2	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.