MMsINC Database Search


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MMsINC code: MMs00793025

Type: Neutral
Formula: C₂₁H₁₈N₄

SMILES:

[nH]1c2cc(C)c(cc2nc1/C(=C\c1c2c(n(c1)C)cccc2)/C#N)C

InChI:

InChI=1/C21H18N4/c1-13-8-18-19(9-14(13)2)24-21(23-18)15(11-22)10-16-12-25(3)20-7-5-4-6-17(16)20/h4-10,12H,1-3H3,(H,23,24)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7674 kcal/mol

Physical Properties
Molecular Weight: 326.403 g/mol	logS: -5.40239	SlogP: 5.09482	Reactive groups: 0

Topological Properties
Globularity: 0.00982639	Sterimol/B1: 2.51727	Sterimol/B2: 3.21751	Sterimol/B3: 4.29803
Sterimol/B4: 6.29861	Sterimol/L: 17.7884

Surface and Volume Properties
Accessible surface: 599.562	Positive charged surface: 348.23	Negative charged surface: 245.746	Volume: 328.125
Hydrophobic surface: 499.057	Hydrophilic surface: 100.505

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.