MMsINC Database Search


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

MMsINC code: MMs01153823

Type: Neutral
Formula: C₂₁H₃₇N₃O₂

SMILES:

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

InChI:

InChI=1/C21H37N3O2/c1-7-8-11-20(25)24(14-18(4)5)16-21(26)23(13-17(2)3)15-19-10-9-12-22(19)6/h9-10,12,17-18H,7-8,11,13-16H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9102 kcal/mol

Physical Properties
Molecular Weight: 363.546 g/mol	logS: -2.68282	SlogP: 4.3101	Reactive groups: 0

Topological Properties
Globularity: 0.242277	Sterimol/B1: 2.35988	Sterimol/B2: 4.20417	Sterimol/B3: 7.38509
Sterimol/B4: 7.46466	Sterimol/L: 16.595

Surface and Volume Properties
Accessible surface: 680.835	Positive charged surface: 487.827	Negative charged surface: 193.008	Volume: 397.75
Hydrophobic surface: 522.603	Hydrophilic surface: 158.232

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.