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MMsINC code: MMs01417317

Type: Tautomer
Formula: C₂₁H₂₁N₃O₃

SMILES:

o1cc(c2c1cc(OC)cc2)CC(=O)Nc1nc2c(n1CCC)cccc2

InChI:

InChI=1/C21H21N3O3/c1-3-10-24-18-7-5-4-6-17(18)22-21(24)23-20(25)11-14-13-27-19-12-15(26-2)8-9-16(14)19/h4-9,12-13H,3,10-11H2,1-2H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4903 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -6.35648	SlogP: 4.64867	Reactive groups: 0

Topological Properties
Globularity: 0.0782261	Sterimol/B1: 2.12659	Sterimol/B2: 2.97791	Sterimol/B3: 5.38524
Sterimol/B4: 9.42985	Sterimol/L: 17.4056

Surface and Volume Properties
Accessible surface: 649.96	Positive charged surface: 421.959	Negative charged surface: 224.461	Volume: 350.25
Hydrophobic surface: 549.385	Hydrophilic surface: 100.575

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs01417316
ENAMINE-ZINC03396533