MMsINC Database Search


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

MMsINC code: MMs00630504

Type: Neutral
Formula: C₂₀H₂₈N₂O

SMILES:

O=C(Nc1c2c(nc(CC)c1C)cccc2)C(CCC)CCC

InChI:

InChI=1/C20H28N2O/c1-5-10-15(11-6-2)20(23)22-19-14(4)17(7-3)21-18-13-9-8-12-16(18)19/h8-9,12-13,15H,5-7,10-11H2,1-4H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4928 kcal/mol

Physical Properties
Molecular Weight: 312.457 g/mol	logS: -5.32292	SlogP: 5.26049	Reactive groups: 0

Topological Properties
Globularity: 0.0661317	Sterimol/B1: 3.13185	Sterimol/B2: 3.51767	Sterimol/B3: 3.5352
Sterimol/B4: 8.95471	Sterimol/L: 14.0056

Surface and Volume Properties
Accessible surface: 598.878	Positive charged surface: 401.17	Negative charged surface: 192.517	Volume: 338.75
Hydrophobic surface: 493.082	Hydrophilic surface: 105.796

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.