MMsINC Database Search


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MMsINC code: MMs01454674

Type: Neutral
Formula: C₂₁H₂₀N₄O₃

SMILES:

o1nc(nc1CN1C(=O)C(NC1=O)(C)c1ccc(cc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C21H20N4O3/c1-13-4-8-15(9-5-13)18-22-17(28-24-18)12-25-19(26)21(3,23-20(25)27)16-10-6-14(2)7-11-16/h4-11H,12H2,1-3H3,(H,23,27)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1948 kcal/mol

Physical Properties
Molecular Weight: 376.416 g/mol	logS: -6.64419	SlogP: 3.89854	Reactive groups: 0

Topological Properties
Globularity: 0.102488	Sterimol/B1: 2.97685	Sterimol/B2: 4.88361	Sterimol/B3: 5.00202
Sterimol/B4: 6.89449	Sterimol/L: 16.3416

Surface and Volume Properties
Accessible surface: 656.503	Positive charged surface: 372.746	Negative charged surface: 283.757	Volume: 355.375
Hydrophobic surface: 504.319	Hydrophilic surface: 152.184

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.