MMsINC Database Search


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

MMsINC code: MMs00781134

Type: Neutral
Formula: C₂₂H₂₀N₂O₅

SMILES:

O1CCN(CC1)C1=C(Nc2cc(ccc2)C(OC)=O)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C22H20N2O5/c1-28-22(27)14-5-4-6-15(13-14)23-18-19(24-9-11-29-12-10-24)21(26)17-8-3-2-7-16(17)20(18)25/h2-8,13,23H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.188 kcal/mol

Physical Properties
Molecular Weight: 392.411 g/mol	logS: -4.94236	SlogP: 2.5081	Reactive groups: 1

Topological Properties
Globularity: 0.0754635	Sterimol/B1: 3.13999	Sterimol/B2: 4.16165	Sterimol/B3: 6.13013
Sterimol/B4: 6.74105	Sterimol/L: 17.4869

Surface and Volume Properties
Accessible surface: 631.41	Positive charged surface: 436.113	Negative charged surface: 195.297	Volume: 362.375
Hydrophobic surface: 510.089	Hydrophilic surface: 121.321

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.