MMsINC Database Search


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MMsINC code: MMs03449221

Type: Neutral
Formula: C₂₁H₂₁N₅

SMILES:

n1c(Nc2ccc(cc2C)C#N)ccnc1Nc1c(cc(cc1C)C)C

InChI:

InChI=1/C21H21N5/c1-13-9-15(3)20(16(4)10-13)26-21-23-8-7-19(25-21)24-18-6-5-17(12-22)11-14(18)2/h5-11H,1-4H3,(H2,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7628 kcal/mol

Physical Properties
Molecular Weight: 343.434 g/mol	logS: -5.74764	SlogP: 5.06916	Reactive groups: 0

Topological Properties
Globularity: 0.0878093	Sterimol/B1: 3.94214	Sterimol/B2: 4.58765	Sterimol/B3: 5.70883
Sterimol/B4: 5.71161	Sterimol/L: 16.9371

Surface and Volume Properties
Accessible surface: 629.722	Positive charged surface: 391.86	Negative charged surface: 237.861	Volume: 348.375
Hydrophobic surface: 513.438	Hydrophilic surface: 116.284

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.