MMsINC Database Search


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

MMsINC code: MMs02023379

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

O=C(C(=O)NCCCN1CCCCC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H23N3O2/c22-17(15-13-20-16-8-3-2-7-14(15)16)18(23)19-9-6-12-21-10-4-1-5-11-21/h2-3,7-8,13,20H,1,4-6,9-12H2,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.28 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -3.00607	SlogP: 2.3428	Reactive groups: 0

Topological Properties
Globularity: 0.0161269	Sterimol/B1: 2.51145	Sterimol/B2: 2.94029	Sterimol/B3: 3.47495
Sterimol/B4: 6.01092	Sterimol/L: 20.0829

Surface and Volume Properties
Accessible surface: 597.104	Positive charged surface: 413.561	Negative charged surface: 177.7	Volume: 314.5
Hydrophobic surface: 475.7	Hydrophilic surface: 121.404

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02023380
IFLAB-ZINC04163315