MMsINC Database Search


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MMsINC code: MMs01034578

Type: Neutral
Formula: C₂₃H₂₀N₄O₃

SMILES:

O(C(=O)c1ccccc1NC(=O)c1c(nn(c1-n1cccc1)-c1ccccc1)C)C

InChI:

InChI=1/C23H20N4O3/c1-16-20(21(28)24-19-13-7-6-12-18(19)23(29)30-2)22(26-14-8-9-15-26)27(25-16)17-10-4-3-5-11-17/h3-15H,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.225 kcal/mol

Physical Properties
Molecular Weight: 400.438 g/mol	logS: -4.67625	SlogP: 4.01032	Reactive groups: 0

Topological Properties
Globularity: 0.126527	Sterimol/B1: 2.1348	Sterimol/B2: 2.35513	Sterimol/B3: 6.6467
Sterimol/B4: 8.3292	Sterimol/L: 16.8946

Surface and Volume Properties
Accessible surface: 657.867	Positive charged surface: 389.019	Negative charged surface: 268.848	Volume: 382
Hydrophobic surface: 575.793	Hydrophilic surface: 82.074

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.