MMsINC Database Search


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MMsINC code: MMs01034558

Type: Neutral
Formula: C₂₃H₂₀N₄O₂

SMILES:

O=C(C)c1ccc(NC(=O)c2c(nn(c2-n2cccc2)-c2ccccc2)C)cc1

InChI:

InChI=1/C23H20N4O2/c1-16-21(22(29)24-19-12-10-18(11-13-19)17(2)28)23(26-14-6-7-15-26)27(25-16)20-8-4-3-5-9-20/h3-15H,1-2H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.923 kcal/mol

Physical Properties
Molecular Weight: 384.439 g/mol	logS: -4.60679	SlogP: 4.42632	Reactive groups: 0

Topological Properties
Globularity: 0.0496359	Sterimol/B1: 2.23376	Sterimol/B2: 2.83236	Sterimol/B3: 4.19854
Sterimol/B4: 9.40103	Sterimol/L: 19.2568

Surface and Volume Properties
Accessible surface: 645.452	Positive charged surface: 345.205	Negative charged surface: 300.247	Volume: 373
Hydrophobic surface: 541.355	Hydrophilic surface: 104.097

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.