MMsINC Database Search


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

MMsINC code: MMs03700516

Type: Neutral
Formula: C₂₀H₂₁N₃O₅

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(C(=O)N\C=C\N2C(=O)CCC2=O)C1=O

InChI:

InChI=1/C20H21N3O5/c1-3-22(4-2)14-6-5-13-11-15(20(27)28-16(13)12-14)19(26)21-9-10-23-17(24)7-8-18(23)25/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,21,26)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9905 kcal/mol

Physical Properties
Molecular Weight: 383.404 g/mol	logS: -3.94088	SlogP: 1.5716	Reactive groups: 0

Topological Properties
Globularity: 0.0130078	Sterimol/B1: 2.20907	Sterimol/B2: 2.97787	Sterimol/B3: 3.92057
Sterimol/B4: 6.44952	Sterimol/L: 20.5461

Surface and Volume Properties
Accessible surface: 645.227	Positive charged surface: 377.735	Negative charged surface: 267.492	Volume: 352.875
Hydrophobic surface: 409.255	Hydrophilic surface: 235.972

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.