MMsINC Database Search


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MMsINC code: MMs00638035

Type: Neutral
Formula: C₂₂H₁₉N₅

SMILES:

n1cnc2c(n(c(C)c2C#N)-c2ccccc2)c1NCCc1ccccc1

InChI:

InChI=1/C22H19N5/c1-16-19(14-23)20-21(27(16)18-10-6-3-7-11-18)22(26-15-25-20)24-13-12-17-8-4-2-5-9-17/h2-11,15H,12-13H2,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3605 kcal/mol

Physical Properties
Molecular Weight: 353.429 g/mol	logS: -4.86572	SlogP: 4.25517	Reactive groups: 0

Topological Properties
Globularity: 0.0716945	Sterimol/B1: 3.48584	Sterimol/B2: 3.78919	Sterimol/B3: 5.66746
Sterimol/B4: 6.86827	Sterimol/L: 17.643

Surface and Volume Properties
Accessible surface: 621.67	Positive charged surface: 383.502	Negative charged surface: 238.169	Volume: 354.875
Hydrophobic surface: 470.981	Hydrophilic surface: 150.689

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.