MMsINC Database Search


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

MMsINC code: MMs01815788

Type: Neutral
Formula: C₂₄H₂₀N₄

SMILES:

n1c2nc3c(nc2n(CCc2ccccc2)c1-c1ccc(cc1)C)cccc3

InChI:

InChI=1/C24H20N4/c1-17-11-13-19(14-12-17)23-27-22-24(26-21-10-6-5-9-20(21)25-22)28(23)16-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.102 kcal/mol

Physical Properties
Molecular Weight: 364.452 g/mol	logS: -8.46086	SlogP: 5.46399	Reactive groups: 0

Topological Properties
Globularity: 0.0169867	Sterimol/B1: 2.71626	Sterimol/B2: 2.94811	Sterimol/B3: 3.13266
Sterimol/B4: 10.564	Sterimol/L: 16.8701

Surface and Volume Properties
Accessible surface: 638.975	Positive charged surface: 362.509	Negative charged surface: 276.466	Volume: 364.75
Hydrophobic surface: 576.693	Hydrophilic surface: 62.282

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.