MMsINC Database Search


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MMsINC code: MMs00174650

Type: Neutral
Formula: C₂₀H₂₅N₃O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)CNc1nc2c(n1CCC)cccc2

InChI:

InChI=1/C20H25N3O3/c1-5-10-23-16-9-7-6-8-15(16)22-20(23)21-13-14-11-17(24-2)19(26-4)18(12-14)25-3/h6-9,11-12H,5,10,13H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0521 kcal/mol

Physical Properties
Molecular Weight: 355.438 g/mol	logS: -4.54481	SlogP: 4.617	Reactive groups: 0

Topological Properties
Globularity: 0.150622	Sterimol/B1: 2.49828	Sterimol/B2: 2.50181	Sterimol/B3: 6.72539
Sterimol/B4: 8.30938	Sterimol/L: 18.0766

Surface and Volume Properties
Accessible surface: 667.647	Positive charged surface: 516.05	Negative charged surface: 151.597	Volume: 356.5
Hydrophobic surface: 586.243	Hydrophilic surface: 81.404

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.