MMsINC Database Search


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MMsINC code: MMs02756264

Type: Neutral
Formula: C₂₁H₂₅N₃O₃

SMILES:

o1cccc1CNc1nc(nc2c1cc(OC)c(OC)c2)C1CCCCC1

InChI:

InChI=1/C21H25N3O3/c1-25-18-11-16-17(12-19(18)26-2)23-20(14-7-4-3-5-8-14)24-21(16)22-13-15-9-6-10-27-15/h6,9-12,14H,3-5,7-8,13H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6062 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -5.70182	SlogP: 5.1662	Reactive groups: 0

Topological Properties
Globularity: 0.0675916	Sterimol/B1: 3.60383	Sterimol/B2: 3.66798	Sterimol/B3: 5.09236
Sterimol/B4: 9.00776	Sterimol/L: 15.9085

Surface and Volume Properties
Accessible surface: 679.006	Positive charged surface: 502.461	Negative charged surface: 170.293	Volume: 361
Hydrophobic surface: 613.742	Hydrophilic surface: 65.264

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.