MMsINC Database Search


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MMsINC code: MMs00427529

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

o1nc(nc1C(NC(=O)c1cccnc1)C)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H22N4O2/c1-13(22-18(25)15-6-5-11-21-12-15)19-23-17(24-26-19)14-7-9-16(10-8-14)20(2,3)4/h5-13H,1-4H3,(H,22,25)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.362 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -6.18641	SlogP: 4.0156	Reactive groups: 0

Topological Properties
Globularity: 0.0482167	Sterimol/B1: 2.22718	Sterimol/B2: 2.73823	Sterimol/B3: 4.88501
Sterimol/B4: 7.27321	Sterimol/L: 20.0682

Surface and Volume Properties
Accessible surface: 639.758	Positive charged surface: 401.522	Negative charged surface: 238.236	Volume: 345.5
Hydrophobic surface: 468.29	Hydrophilic surface: 171.468

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.