MMsINC Database Search


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MMsINC code: MMs01973381

Type: Neutral
Formula: C₂₀H₁₉N₅

SMILES:

n1c(nc2n(ncc2c1Nc1ccccc1)CCc1ccccc1)C

InChI:

InChI=1/C20H19N5/c1-15-22-19(24-17-10-6-3-7-11-17)18-14-21-25(20(18)23-15)13-12-16-8-4-2-5-9-16/h2-11,14H,12-13H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8406 kcal/mol

Physical Properties
Molecular Weight: 329.407 g/mol	logS: -4.98221	SlogP: 4.38739	Reactive groups: 0

Topological Properties
Globularity: 0.0205796	Sterimol/B1: 1.969	Sterimol/B2: 2.91547	Sterimol/B3: 2.96685
Sterimol/B4: 7.85185	Sterimol/L: 19.4186

Surface and Volume Properties
Accessible surface: 611.189	Positive charged surface: 388.623	Negative charged surface: 217.169	Volume: 330.875
Hydrophobic surface: 556.362	Hydrophilic surface: 54.827

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.