MMsINC Database Search


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MMsINC code: MMs03449206

Type: Neutral
Formula: C₂₂H₂₁N₅

SMILES:

n1c(Nc2c(cc(cc2C)C)C)c(cnc1Nc1ccc(cc1)C#N)C=C

InChI:

InChI=1/C22H21N5/c1-5-18-13-24-22(25-19-8-6-17(12-23)7-9-19)27-21(18)26-20-15(3)10-14(2)11-16(20)4/h5-11,13H,1H2,2-4H3,(H2,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.098 kcal/mol

Physical Properties
Molecular Weight: 355.445 g/mol	logS: -6.37041	SlogP: 5.40374	Reactive groups: 0

Topological Properties
Globularity: 0.0983218	Sterimol/B1: 2.3471	Sterimol/B2: 3.81352	Sterimol/B3: 4.96339
Sterimol/B4: 10.6521	Sterimol/L: 18.066

Surface and Volume Properties
Accessible surface: 648.505	Positive charged surface: 378.622	Negative charged surface: 269.884	Volume: 361.875
Hydrophobic surface: 494.613	Hydrophilic surface: 153.892

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.