MMsINC Database Search


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MMsINC code: MMs01744984

Type: Neutral
Formula: C₂₀H₁₉N₅

SMILES:

n1cnc2n(ncc2c1Nc1ccc(cc1)C)Cc1ccc(cc1)C

InChI:

InChI=1/C20H19N5/c1-14-3-7-16(8-4-14)12-25-20-18(11-23-25)19(21-13-22-20)24-17-9-5-15(2)6-10-17/h3-11,13H,12H2,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1548 kcal/mol

Physical Properties
Molecular Weight: 329.407 g/mol	logS: -5.87629	SlogP: 4.50144	Reactive groups: 0

Topological Properties
Globularity: 0.0605399	Sterimol/B1: 2.44949	Sterimol/B2: 2.54264	Sterimol/B3: 5.56091
Sterimol/B4: 6.89422	Sterimol/L: 18.6275

Surface and Volume Properties
Accessible surface: 610.521	Positive charged surface: 404.285	Negative charged surface: 200.248	Volume: 329.75
Hydrophobic surface: 526.686	Hydrophilic surface: 83.835

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.