MMsINC Database Search


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MMsINC code: MMs00285118

Type: Neutral
Formula: C₂₀H₁₉N₃

SMILES:

N(C(Nc1ccccc1)=Nc1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C20H19N3/c1-16-12-14-19(15-13-16)23-20(21-17-8-4-2-5-9-17)22-18-10-6-3-7-11-18/h2-15H,1H3,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5722 kcal/mol

Physical Properties
Molecular Weight: 301.393 g/mol	logS: -5.6446	SlogP: 5.20672	Reactive groups: 0

Topological Properties
Globularity: 0.0828846	Sterimol/B1: 3.27182	Sterimol/B2: 3.38178	Sterimol/B3: 6.19792
Sterimol/B4: 7.36432	Sterimol/L: 14.2719

Surface and Volume Properties
Accessible surface: 584.911	Positive charged surface: 328.117	Negative charged surface: 256.794	Volume: 313
Hydrophobic surface: 569.398	Hydrophilic surface: 15.513

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.