MMsINC Database Search


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MMsINC code: MMs00688506

Type: Neutral
Formula: C₂₃H₂₀N₄O₃

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)Nc1nc2c(n1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.78 kcal/mol

Physical Properties
Molecular Weight: 400.438 g/mol	logS: -6.29069	SlogP: 4.4457	Reactive groups: 0

Topological Properties
Globularity: 0.0207502	Sterimol/B1: 2.94802	Sterimol/B2: 3.13755	Sterimol/B3: 6.91753
Sterimol/B4: 7.6945	Sterimol/L: 16.1255

Surface and Volume Properties
Accessible surface: 680.532	Positive charged surface: 434.233	Negative charged surface: 246.299	Volume: 377.125
Hydrophobic surface: 586.186	Hydrophilic surface: 94.346

Pharmacophoric Properties
Hydrogen bond donors: 2	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.