MMsINC Database Search


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MMsINC code: MMs02699453

Type: Neutral
Formula: C₂₀H₁₇N₃

SMILES:

n1c2c(cccc2)c(cc1-n1nc(cc1-c1ccccc1)C)C

InChI:

InChI=1/C20H17N3/c1-14-12-20(21-18-11-7-6-10-17(14)18)23-19(13-15(2)22-23)16-8-4-3-5-9-16/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.302 kcal/mol

Physical Properties
Molecular Weight: 299.377 g/mol	logS: -5.62108	SlogP: 4.70434	Reactive groups: 0

Topological Properties
Globularity: 0.0550316	Sterimol/B1: 2.52367	Sterimol/B2: 2.5335	Sterimol/B3: 3.73453
Sterimol/B4: 9.54592	Sterimol/L: 13.9523

Surface and Volume Properties
Accessible surface: 539.59	Positive charged surface: 305.45	Negative charged surface: 229.56	Volume: 303.75
Hydrophobic surface: 508.639	Hydrophilic surface: 30.951

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.