MMsINC Database Search


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MMsINC code: MMs03832334

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

Oc1n(c2c(cc(cc2)C)c1N=NC(=O)c1ccc(O)cc1)CCCC

InChI:

InChI=1/C20H21N3O3/c1-3-4-11-23-17-10-5-13(2)12-16(17)18(20(23)26)21-22-19(25)14-6-8-15(24)9-7-14/h5-10,12,24,26H,3-4,11H2,1-2H3/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5731 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.89842	SlogP: 5.35152	Reactive groups: 0

Topological Properties
Globularity: 0.0302741	Sterimol/B1: 2.08386	Sterimol/B2: 2.42846	Sterimol/B3: 4.2641
Sterimol/B4: 11.3915	Sterimol/L: 16.4219

Surface and Volume Properties
Accessible surface: 635.811	Positive charged surface: 382.652	Negative charged surface: 248.224	Volume: 343.375
Hydrophobic surface: 490.415	Hydrophilic surface: 145.396

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.