MMsINC Database Search


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MMsINC code: MMs03228288

Type: Neutral
Formula: C₂₅H₂₀N₄

SMILES:

n12c(nc3c1cccc3)C(C#N)=C(C)C(CC)=C2Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C25H20N4/c1-3-20-16(2)21(15-26)25-28-22-10-6-7-11-23(22)29(25)24(20)27-19-13-12-17-8-4-5-9-18(17)14-19/h4-14,27H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.632 kcal/mol

Physical Properties
Molecular Weight: 376.463 g/mol	logS: -7.50417	SlogP: 6.19088	Reactive groups: 0

Topological Properties
Globularity: 0.122506	Sterimol/B1: 2.53559	Sterimol/B2: 3.94948	Sterimol/B3: 3.97624
Sterimol/B4: 10.3086	Sterimol/L: 15.9337

Surface and Volume Properties
Accessible surface: 620.972	Positive charged surface: 338.151	Negative charged surface: 276.581	Volume: 375.25
Hydrophobic surface: 495.166	Hydrophilic surface: 125.806

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.