MMsINC Database Search


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MMsINC code: MMs01070950

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

O(C)c1cc(NC(=O)c2c(nn(c2-n2cccc2)-c2cc(ccc2)C)C)ccc1

InChI:

InChI=1/C23H22N4O2/c1-16-8-6-10-19(14-16)27-23(26-12-4-5-13-26)21(17(2)25-27)22(28)24-18-9-7-11-20(15-18)29-3/h4-15H,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.171 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -4.81882	SlogP: 4.54074	Reactive groups: 0

Topological Properties
Globularity: 0.0717123	Sterimol/B1: 2.47347	Sterimol/B2: 5.43495	Sterimol/B3: 5.4607
Sterimol/B4: 6.27431	Sterimol/L: 18.8173

Surface and Volume Properties
Accessible surface: 672.315	Positive charged surface: 412.53	Negative charged surface: 259.786	Volume: 379.625
Hydrophobic surface: 601.235	Hydrophilic surface: 71.08

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.