MMsINC Database Search


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MMsINC code: MMs02614239

Type: Neutral
Formula: C₂₄H₂₀N₄

SMILES:

n1c(cc(nc1-c1ccccc1)NCC=C)-c1cc(cnc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7857 kcal/mol

Physical Properties
Molecular Weight: 364.452 g/mol	logS: -7.14077	SlogP: 5.4705	Reactive groups: 0

Topological Properties
Globularity: 0.00732818	Sterimol/B1: 2.1654	Sterimol/B2: 2.25548	Sterimol/B3: 3.23245
Sterimol/B4: 11.6194	Sterimol/L: 18.4638

Surface and Volume Properties
Accessible surface: 664.906	Positive charged surface: 367.642	Negative charged surface: 276.557	Volume: 367
Hydrophobic surface: 532.1	Hydrophilic surface: 132.806

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

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Ions/Tautomers related molecules: no related molecules available.