MMsINC Database Search


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MMsINC code: MMs01848569

Type: Neutral
Formula: C₂₀H₂₅N₃O₃

SMILES:

O(C)c1c(ccc(OC)c1OC)-c1c(CC)c(nc(N)c1C#N)CCC

InChI:

InChI=1/C20H25N3O3/c1-6-8-15-12(7-2)17(14(11-21)20(22)23-15)13-9-10-16(24-3)19(26-5)18(13)25-4/h9-10H,6-8H2,1-5H3,(H2,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.912 kcal/mol

Physical Properties
Molecular Weight: 355.438 g/mol	logS: -4.7934	SlogP: 3.74312	Reactive groups: 0

Topological Properties
Globularity: 0.226646	Sterimol/B1: 3.3394	Sterimol/B2: 3.9618	Sterimol/B3: 5.09645
Sterimol/B4: 7.3541	Sterimol/L: 15.8989

Surface and Volume Properties
Accessible surface: 614.685	Positive charged surface: 469.423	Negative charged surface: 145.012	Volume: 357.5
Hydrophobic surface: 426.372	Hydrophilic surface: 188.313

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.