MMsINC Database Search


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

MMsINC code: MMs01072008

Type: Neutral
Formula: C₂₀H₂₉N₃O

SMILES:

O=C(NCCCN1CCCCC1C)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C20H29N3O/c1-14-7-4-5-11-23(14)12-6-10-21-20(24)17-8-9-19-18(13-17)15(2)16(3)22-19/h8-9,13-14,22H,4-7,10-12H2,1-3H3,(H,21,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9883 kcal/mol

Physical Properties
Molecular Weight: 327.472 g/mol	logS: -3.47579	SlogP: 3.77904	Reactive groups: 0

Topological Properties
Globularity: 0.0231164	Sterimol/B1: 2.31279	Sterimol/B2: 2.8512	Sterimol/B3: 4.21567
Sterimol/B4: 6.13965	Sterimol/L: 20.1315

Surface and Volume Properties
Accessible surface: 642.013	Positive charged surface: 457.498	Negative charged surface: 178.975	Volume: 348.625
Hydrophobic surface: 551.485	Hydrophilic surface: 90.528

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01072009
CHEMDIV-ZINC07007391