MMsINC Database Search


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MMsINC code: MMs03216148

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

OCCN(CCO)c1ccc(N=Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C17H21N3O2/c1-14-2-4-15(5-3-14)18-19-16-6-8-17(9-7-16)20(10-12-21)11-13-22/h2-9,21-22H,10-13H2,1H3/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.799 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -3.27393	SlogP: 3.20142	Reactive groups: 0

Topological Properties
Globularity: 0.0347355	Sterimol/B1: 3.56992	Sterimol/B2: 3.80972	Sterimol/B3: 4.18232
Sterimol/B4: 4.8478	Sterimol/L: 17.5527

Surface and Volume Properties
Accessible surface: 584.08	Positive charged surface: 397.434	Negative charged surface: 186.646	Volume: 303
Hydrophobic surface: 486.214	Hydrophilic surface: 97.866

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.