MMsINC Database Search


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MMsINC code: MMs00427531

Type: Neutral
Formula: C₂₀H₂₇N₃O₂

SMILES:

o1nc(nc1CNC(=O)C1CCCCC1)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H27N3O2/c1-20(2,3)16-11-9-14(10-12-16)18-22-17(25-23-18)13-21-19(24)15-7-5-4-6-8-15/h9-12,15H,4-8,13H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3219 kcal/mol

Physical Properties
Molecular Weight: 341.455 g/mol	logS: -7.20396	SlogP: 4.497	Reactive groups: 0

Topological Properties
Globularity: 0.0486975	Sterimol/B1: 2.28475	Sterimol/B2: 2.97464	Sterimol/B3: 4.63044
Sterimol/B4: 6.35932	Sterimol/L: 19.9504

Surface and Volume Properties
Accessible surface: 644.675	Positive charged surface: 433.496	Negative charged surface: 211.179	Volume: 345.625
Hydrophobic surface: 496.751	Hydrophilic surface: 147.924

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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Ions/Tautomers related molecules: no related molecules available.