MMsINC Database Search


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MMsINC code: MMs00180327

Type: Neutral
Formula: C₂₁H₂₅N₃O₄

SMILES:

O(C)c1c(OC)c(OC)ccc1CNc1ncc(n1C)-c1ccc(OC)cc1

InChI:

InChI=1/C21H25N3O4/c1-24-17(14-6-9-16(25-2)10-7-14)13-23-21(24)22-12-15-8-11-18(26-3)20(28-5)19(15)27-4/h6-11,13H,12H2,1-5H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.546 kcal/mol

Physical Properties
Molecular Weight: 383.448 g/mol	logS: -4.64591	SlogP: 4.3592	Reactive groups: 0

Topological Properties
Globularity: 0.0795978	Sterimol/B1: 3.58436	Sterimol/B2: 3.75677	Sterimol/B3: 5.74862
Sterimol/B4: 6.03819	Sterimol/L: 20.824

Surface and Volume Properties
Accessible surface: 682.1	Positive charged surface: 555.38	Negative charged surface: 126.72	Volume: 377.5
Hydrophobic surface: 619.865	Hydrophilic surface: 62.235

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.