MMsINC Database Search


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MMsINC code: MMs00533998

Type: Neutral
Formula: C₂₃H₂₂N₄O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1cc2nn(nc2cc1)-c1ccc(cc1)C

InChI:

InChI=1/C23H22N4O4/c1-14-5-8-17(9-6-14)27-25-18-10-7-16(13-19(18)26-27)24-23(28)15-11-20(29-2)22(31-4)21(12-15)30-3/h5-13H,1-4H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.149 kcal/mol

Physical Properties
Molecular Weight: 418.453 g/mol	logS: -5.46958	SlogP: 4.00702	Reactive groups: 0

Topological Properties
Globularity: 0.0179446	Sterimol/B1: 2.66944	Sterimol/B2: 3.95083	Sterimol/B3: 5.39663
Sterimol/B4: 5.85446	Sterimol/L: 22.7209

Surface and Volume Properties
Accessible surface: 720.574	Positive charged surface: 491.642	Negative charged surface: 228.932	Volume: 393.625
Hydrophobic surface: 619.995	Hydrophilic surface: 100.579

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.