MMsINC Database Search


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MMsINC code: MMs03616215

Type: Neutral
Formula: C₂₁H₁₅N₃

SMILES:

n1c2c(n(C)c1/C(=C\c1cc3c(cc1)cccc3)/C#N)cccc2

InChI:

InChI=1/C21H15N3/c1-24-20-9-5-4-8-19(20)23-21(24)18(14-22)13-15-10-11-16-6-2-3-7-17(16)12-15/h2-13H,1H3/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.872 kcal/mol

Physical Properties
Molecular Weight: 309.372 g/mol	logS: -6.04253	SlogP: 5.14988	Reactive groups: 0

Topological Properties
Globularity: 0.0188992	Sterimol/B1: 2.16695	Sterimol/B2: 2.57119	Sterimol/B3: 3.51787
Sterimol/B4: 6.75055	Sterimol/L: 18.0109

Surface and Volume Properties
Accessible surface: 552.892	Positive charged surface: 303.004	Negative charged surface: 239.585	Volume: 309.875
Hydrophobic surface: 495.908	Hydrophilic surface: 56.984

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.