MMsINC Database Search


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

MMsINC code: MMs01156144

Type: Neutral
Formula: C₂₁H₃₁N₃O₅

SMILES:

O(C(=O)CCCC(=O)N(CCCC)CC(=O)NCC(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C21H31N3O5/c1-4-5-13-24(20(27)7-6-8-21(28)29-3)15-19(26)22-14-18(25)23-17-11-9-16(2)10-12-17/h9-12H,4-8,13-15H2,1-3H3,(H,22,26)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8363 kcal/mol

Physical Properties
Molecular Weight: 405.495 g/mol	logS: -3.71802	SlogP: 2.02172	Reactive groups: 1

Topological Properties
Globularity: 0.026036	Sterimol/B1: 2.30003	Sterimol/B2: 3.15468	Sterimol/B3: 3.73843
Sterimol/B4: 11.9877	Sterimol/L: 23.5926

Surface and Volume Properties
Accessible surface: 778.755	Positive charged surface: 556.727	Negative charged surface: 222.028	Volume: 404.125
Hydrophobic surface: 592.293	Hydrophilic surface: 186.462

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.