MMsINC Database Search


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MMsINC code: MMs00690877

Type: Neutral
Formula: C₂₃H₂₀N₄O₂

SMILES:

O(c1ccc(cc1)C(=O)C)c1nc(nc(-n2nc(cc2C)C)c1)-c1ccccc1

InChI:

InChI=1/C23H20N4O2/c1-15-13-16(2)27(26-15)21-14-22(25-23(24-21)19-7-5-4-6-8-19)29-20-11-9-18(10-12-20)17(3)28/h4-14H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.873 kcal/mol

Physical Properties
Molecular Weight: 384.439 g/mol	logS: -6.47159	SlogP: 4.94104	Reactive groups: 0

Topological Properties
Globularity: 0.0435277	Sterimol/B1: 2.46591	Sterimol/B2: 2.54502	Sterimol/B3: 4.56782
Sterimol/B4: 10.3742	Sterimol/L: 18.6061

Surface and Volume Properties
Accessible surface: 678.395	Positive charged surface: 380.534	Negative charged surface: 291.803	Volume: 375.625
Hydrophobic surface: 588.163	Hydrophilic surface: 90.232

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.