MMsINC Database Search


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MMsINC code: MMs03188371

Type: Neutral
Formula: C₂₁H₁₈N₄

SMILES:

[nH]1c2c(nc1/C(=C\c1c3c(n(c1)CCC)cccc3)/C#N)cccc2

InChI:

InChI=1/C21H18N4/c1-2-11-25-14-16(17-7-3-6-10-20(17)25)12-15(13-22)21-23-18-8-4-5-9-19(18)24-21/h3-10,12,14H,2,11H2,1H3,(H,23,24)/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8706 kcal/mol

Physical Properties
Molecular Weight: 326.403 g/mol	logS: -4.98353	SlogP: 5.25818	Reactive groups: 0

Topological Properties
Globularity: 0.195974	Sterimol/B1: 1.969	Sterimol/B2: 2.76407	Sterimol/B3: 5.39843
Sterimol/B4: 9.96408	Sterimol/L: 13.6294

Surface and Volume Properties
Accessible surface: 579.096	Positive charged surface: 331.955	Negative charged surface: 242.931	Volume: 327.75
Hydrophobic surface: 453.713	Hydrophilic surface: 125.383

Pharmacophoric Properties
Hydrogen bond donors: 2	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.