MMsINC Database Search


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MMsINC code: MMs00687398

Type: Neutral
Formula: C₂₃H₂₀N₄O₃

SMILES:

O=C\1N(c2ccccc2C)C(=O)NC(=O)/C/1=C/c1cc(n(c1C)-c1cccnc1)C

InChI:

InChI=1/C23H20N4O3/c1-14-7-4-5-9-20(14)27-22(29)19(21(28)25-23(27)30)12-17-11-15(2)26(16(17)3)18-8-6-10-24-13-18/h4-13H,1-3H3,(H,25,28,30)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.374 kcal/mol

Physical Properties
Molecular Weight: 400.438 g/mol	logS: -4.21917	SlogP: 3.46396	Reactive groups: 0

Topological Properties
Globularity: 0.0578313	Sterimol/B1: 2.46249	Sterimol/B2: 3.32438	Sterimol/B3: 5.22351
Sterimol/B4: 5.81556	Sterimol/L: 19.8953

Surface and Volume Properties
Accessible surface: 655.196	Positive charged surface: 397.081	Negative charged surface: 258.115	Volume: 376.5
Hydrophobic surface: 523.593	Hydrophilic surface: 131.603

Pharmacophoric Properties
Hydrogen bond donors: 1	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.