MMsINC Database Search


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MMsINC code: MMs01773467

Type: Neutral
Formula: C₁₉H₂₂N₄O₃

SMILES:

O(C)c1cc2c([nH]cc2C(=O)CNc2nc(ncc2COCC)C)cc1

InChI:

InChI=1/C19H22N4O3/c1-4-26-11-13-8-20-12(2)23-19(13)22-10-18(24)16-9-21-17-6-5-14(25-3)7-15(16)17/h5-9,21H,4,10-11H2,1-3H3,(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2435 kcal/mol

Physical Properties
Molecular Weight: 354.41 g/mol	logS: -3.27069	SlogP: 3.37262	Reactive groups: 0

Topological Properties
Globularity: 0.00883363	Sterimol/B1: 2.38906	Sterimol/B2: 2.51763	Sterimol/B3: 2.57526
Sterimol/B4: 10.1511	Sterimol/L: 17.547

Surface and Volume Properties
Accessible surface: 664.299	Positive charged surface: 473.271	Negative charged surface: 185.116	Volume: 344.5
Hydrophobic surface: 504.861	Hydrophilic surface: 159.438

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.