MMsINC Database Search


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

MMsINC code: MMs01285753

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

O(CC)c1cc2nc3c4c(n(c3nc2cc1OCC)CCCCC)cccc4

InChI:

InChI=1/C23H27N3O2/c1-4-7-10-13-26-19-12-9-8-11-16(19)22-23(26)25-18-15-21(28-6-3)20(27-5-2)14-17(18)24-22/h8-9,11-12,14-15H,4-7,10,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3964 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -6.70769	SlogP: 5.9917	Reactive groups: 0

Topological Properties
Globularity: 0.0362246	Sterimol/B1: 2.41649	Sterimol/B2: 3.38084	Sterimol/B3: 3.97006
Sterimol/B4: 11.1925	Sterimol/L: 17.7716

Surface and Volume Properties
Accessible surface: 715.096	Positive charged surface: 506.67	Negative charged surface: 202.866	Volume: 384.125
Hydrophobic surface: 595.982	Hydrophilic surface: 119.114

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.