MMsINC Database Search


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MMsINC code: MMs01560017

Type: Neutral
Formula: C₂₀H₁₉N₃

SMILES:

N(=C(\Nc1ccccc1)/NCc1ccccc1)/c1ccccc1

InChI:

InChI=1/C20H19N3/c1-4-10-17(11-5-1)16-21-20(22-18-12-6-2-7-13-18)23-19-14-8-3-9-15-19/h1-15H,16H2,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5268 kcal/mol

Physical Properties
Molecular Weight: 301.393 g/mol	logS: -5.11472	SlogP: 4.8424	Reactive groups: 0

Topological Properties
Globularity: 0.114145	Sterimol/B1: 2.71994	Sterimol/B2: 3.53267	Sterimol/B3: 3.8967
Sterimol/B4: 8.00785	Sterimol/L: 16.2204

Surface and Volume Properties
Accessible surface: 588.137	Positive charged surface: 340.143	Negative charged surface: 247.994	Volume: 313.75
Hydrophobic surface: 566.202	Hydrophilic surface: 21.935

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.