MMsINC Database Search


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MMsINC code: MMs02814319

Type: Neutral
Formula: C₂₂H₁₈N₆

SMILES:

n1c(Nc2c(cc(cc2C)\C=C\C#N)C)ccnc1Nc1ccc(cc1)C#N

InChI:

InChI=1/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6645 kcal/mol

Physical Properties
Molecular Weight: 366.428 g/mol	logS: -5.97	SlogP: 4.98911	Reactive groups: 0

Topological Properties
Globularity: 0.0543328	Sterimol/B1: 2.2816	Sterimol/B2: 2.78867	Sterimol/B3: 4.90961
Sterimol/B4: 7.1319	Sterimol/L: 22.1093

Surface and Volume Properties
Accessible surface: 659.555	Positive charged surface: 382.372	Negative charged surface: 277.183	Volume: 363.5
Hydrophobic surface: 428.438	Hydrophilic surface: 231.117

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.