MMsINC Database Search


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MMsINC code: MMs00934244

Type: Neutral
Formula: C₂₀H₁₉N₃

SMILES:

n1c(nc2c(cccc2)c1N(CC=C)CC=C)-c1ccccc1

InChI:

InChI=1/C20H19N3/c1-3-14-23(15-4-2)20-17-12-8-9-13-18(17)21-19(22-20)16-10-6-5-7-11-16/h3-13H,1-2,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6089 kcal/mol

Physical Properties
Molecular Weight: 301.393 g/mol	logS: -6.05121	SlogP: 4.4752	Reactive groups: 0

Topological Properties
Globularity: 0.201615	Sterimol/B1: 2.3931	Sterimol/B2: 4.80222	Sterimol/B3: 6.97799
Sterimol/B4: 7.53808	Sterimol/L: 13.969

Surface and Volume Properties
Accessible surface: 568.863	Positive charged surface: 324.29	Negative charged surface: 237.32	Volume: 317.5
Hydrophobic surface: 455.872	Hydrophilic surface: 112.991

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.