MMsINC Database Search


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

MMsINC code: MMs00283914

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(NCCC)c1cc2nc(c(nc2cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H21N3O/c1-2-15-25-24(28)19-13-14-20-21(16-19)27-23(18-11-7-4-8-12-18)22(26-20)17-9-5-3-6-10-17/h3-14,16H,2,15H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.673 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -6.14955	SlogP: 5.1036	Reactive groups: 0

Topological Properties
Globularity: 0.020337	Sterimol/B1: 3.17639	Sterimol/B2: 3.18614	Sterimol/B3: 5.66077
Sterimol/B4: 5.72539	Sterimol/L: 19.6022

Surface and Volume Properties
Accessible surface: 663.732	Positive charged surface: 404.123	Negative charged surface: 255.524	Volume: 370.5
Hydrophobic surface: 555.287	Hydrophilic surface: 108.445

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.