MMsINC Database Search


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

MMsINC code: MMs00946394

Type: Tautomer
Formula: C₂₄H₂₀N₄

SMILES:

n12N=C(c3c(-c1nc1c2cc(N2CCCC2)cc1)cccc3)c1ccccc1

InChI:

InChI=1/C24H20N4/c1-2-8-17(9-3-1)23-19-10-4-5-11-20(19)24-25-21-13-12-18(27-14-6-7-15-27)16-22(21)28(24)26-23/h1-5,8-13,16H,6-7,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.983 kcal/mol

Physical Properties
Molecular Weight: 364.452 g/mol	logS: -7.29238	SlogP: 4.9176	Reactive groups: 0

Topological Properties
Globularity: 0.0301461	Sterimol/B1: 2.38753	Sterimol/B2: 3.03856	Sterimol/B3: 3.63722
Sterimol/B4: 9.82425	Sterimol/L: 16.3276

Surface and Volume Properties
Accessible surface: 624.741	Positive charged surface: 386.603	Negative charged surface: 238.138	Volume: 358.625
Hydrophobic surface: 574.914	Hydrophilic surface: 49.827

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs00946393
CHEMDIV-ZINC04739207