MMsINC Database Search


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MMsINC code: MMs03367983

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

OC(=O)c1cc(Nc2nc(nc3c2cccc3)CCN(C)C)c(cc1)C

InChI:

InChI=1/C20H22N4O2/c1-13-8-9-14(20(25)26)12-17(13)22-19-15-6-4-5-7-16(15)21-18(23-19)10-11-24(2)3/h4-9,12H,10-11H2,1-3H3,(H,25,26)(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4782 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -3.96061	SlogP: 3.48409	Reactive groups: 0

Topological Properties
Globularity: 0.0564071	Sterimol/B1: 2.77429	Sterimol/B2: 3.67416	Sterimol/B3: 5.64894
Sterimol/B4: 9.01303	Sterimol/L: 14.3402

Surface and Volume Properties
Accessible surface: 606.472	Positive charged surface: 420.357	Negative charged surface: 180.56	Volume: 343.25
Hydrophobic surface: 496.052	Hydrophilic surface: 110.42

Pharmacophoric Properties
Hydrogen bond donors: 3	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.