MMsINC Database Search


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MMsINC code: MMs03239158

Type: Neutral
Formula: C₂₀H₁₇N₃

SMILES:

n1c2c(cccc2)c(Nc2cc(NC)ccc2)c2c1cccc2

InChI:

InChI=1/C20H17N3/c1-21-14-7-6-8-15(13-14)22-20-16-9-2-4-11-18(16)23-19-12-5-3-10-17(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)=106.266 kcal/mol

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

Topological Properties
Globularity: 0.0958159	Sterimol/B1: 3.71124	Sterimol/B2: 4.15813	Sterimol/B3: 5.94134
Sterimol/B4: 6.19385	Sterimol/L: 14.8733

Surface and Volume Properties
Accessible surface: 556.631	Positive charged surface: 347.385	Negative charged surface: 202.79	Volume: 305.25
Hydrophobic surface: 490.369	Hydrophilic surface: 66.262

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.