MMsINC Database Search


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MMsINC code: MMs01943434

Type: Neutral
Formula: C₂₀H₁₉N₅

SMILES:

n1cnc2n(ncc2c1NCCc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C20H19N5/c1-3-7-16(8-4-1)11-12-21-19-18-13-24-25(20(18)23-15-22-19)14-17-9-5-2-6-10-17/h1-10,13,15H,11-12,14H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7067 kcal/mol

Physical Properties
Molecular Weight: 329.407 g/mol	logS: -4.93396	SlogP: 3.79557	Reactive groups: 0

Topological Properties
Globularity: 0.0632778	Sterimol/B1: 3.52923	Sterimol/B2: 4.05381	Sterimol/B3: 4.44197
Sterimol/B4: 5.09015	Sterimol/L: 18.7136

Surface and Volume Properties
Accessible surface: 622.39	Positive charged surface: 411.281	Negative charged surface: 204.896	Volume: 330.5
Hydrophobic surface: 528.019	Hydrophilic surface: 94.371

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.