MMsINC Database Search


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MMsINC code: MMs02046102

Type: Neutral
Formula: C₂₀H₁₉N₅

SMILES:

n1cnc2n(ncc2c1NCc1ccc(cc1)C)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4617 kcal/mol

Physical Properties
Molecular Weight: 329.407 g/mol	logS: -5.87629	SlogP: 4.31084	Reactive groups: 0

Topological Properties
Globularity: 0.0274175	Sterimol/B1: 2.64681	Sterimol/B2: 3.39226	Sterimol/B3: 4.00168
Sterimol/B4: 6.43303	Sterimol/L: 20.6181

Surface and Volume Properties
Accessible surface: 625.326	Positive charged surface: 403.058	Negative charged surface: 216.265	Volume: 329.75
Hydrophobic surface: 541.497	Hydrophilic surface: 83.829

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.