MMsINC Database Search


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

MMsINC code: MMs01157730

Type: Neutral
Formula: C₂₀H₃₅N₃O₂

SMILES:

O=C(N(CC(C)C)CC(=O)N(Cc1n(ccc1)C)CCCC)CCC

InChI:

InChI=1/C20H35N3O2/c1-6-8-13-22(15-18-11-9-12-21(18)5)20(25)16-23(14-17(3)4)19(24)10-7-2/h9,11-12,17H,6-8,10,13-16H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2799 kcal/mol

Physical Properties
Molecular Weight: 349.519 g/mol	logS: -2.48105	SlogP: 4.0641	Reactive groups: 0

Topological Properties
Globularity: 0.216465	Sterimol/B1: 2.08	Sterimol/B2: 4.70012	Sterimol/B3: 4.96368
Sterimol/B4: 11.2177	Sterimol/L: 15.8407

Surface and Volume Properties
Accessible surface: 677.513	Positive charged surface: 484.786	Negative charged surface: 192.727	Volume: 383.25
Hydrophobic surface: 524.159	Hydrophilic surface: 153.354

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.