MMsINC Database Search


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MMsINC code: MMs03175044

Type: Neutral
Formula: C₂₀H₁₇N₃

SMILES:

n1c2c(ccc(N)c2)c(c2cc(ccc12)C)-c1ccc(N)cc1

InChI:

InChI=1/C20H17N3/c1-12-2-9-18-17(10-12)20(13-3-5-14(21)6-4-13)16-8-7-15(22)11-19(16)23-18/h2-11H,21-22H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.349 kcal/mol

Physical Properties
Molecular Weight: 299.377 g/mol	logS: -6.16216	SlogP: 4.52782	Reactive groups: 0

Topological Properties
Globularity: 0.0621294	Sterimol/B1: 3.23796	Sterimol/B2: 3.27561	Sterimol/B3: 3.56868
Sterimol/B4: 9.52004	Sterimol/L: 13.2802

Surface and Volume Properties
Accessible surface: 545.256	Positive charged surface: 339.724	Negative charged surface: 195.179	Volume: 298.25
Hydrophobic surface: 394.293	Hydrophilic surface: 150.963

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.