MMsINC Database Search


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MMsINC code: MMs02451114

Type: Neutral
Formula: C₂₀H₁₇N₃

SMILES:

n1c2c(cccc2)c(Nc2ccc(NC)cc2)c2c1cccc2

InChI:

InChI=1/C20H17N3/c1-21-14-10-12-15(13-11-14)22-20-16-6-2-4-8-18(16)23-19-9-5-3-7-17(19)20/h2-13,21H,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.791 kcal/mol

Physical Properties
Molecular Weight: 299.377 g/mol	logS: -5.23688	SlogP: 5.1733	Reactive groups: 0

Topological Properties
Globularity: 0.181047	Sterimol/B1: 1.96936	Sterimol/B2: 5.86378	Sterimol/B3: 6.21736
Sterimol/B4: 6.40805	Sterimol/L: 13.7148

Surface and Volume Properties
Accessible surface: 547.244	Positive charged surface: 347.228	Negative charged surface: 194.597	Volume: 304.25
Hydrophobic surface: 483.437	Hydrophilic surface: 63.807

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.