MMsINC Database Search


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MMsINC code: MMs03314405

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O(CC)c1ccc(N\C(=N\c2ncccc2)\c2ccccc2)cc1

InChI:

InChI=1/C20H19N3O/c1-2-24-18-13-11-17(12-14-18)22-20(16-8-4-3-5-9-16)23-19-10-6-7-15-21-19/h3-15H,2H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9193 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -4.70421	SlogP: 4.6707	Reactive groups: 0

Topological Properties
Globularity: 0.114643	Sterimol/B1: 2.39439	Sterimol/B2: 4.1299	Sterimol/B3: 4.97706
Sterimol/B4: 8.64979	Sterimol/L: 15.6128

Surface and Volume Properties
Accessible surface: 596.986	Positive charged surface: 381.954	Negative charged surface: 215.031	Volume: 322
Hydrophobic surface: 536.923	Hydrophilic surface: 60.063

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.