MMsINC Database Search


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MMsINC code: MMs02527743

Type: Neutral
Formula: C₂₁H₂₀N₄O₅

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NCCC(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C21H20N4O5/c1-30-21(29)15-7-3-5-9-17(15)24-18(26)10-11-22-19(27)12-25-13-23-16-8-4-2-6-14(16)20(25)28/h2-9,13H,10-12H2,1H3,(H,22,27)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0641 kcal/mol

Physical Properties
Molecular Weight: 408.414 g/mol	logS: -4.41439	SlogP: 1.7338	Reactive groups: 0

Topological Properties
Globularity: 0.0263706	Sterimol/B1: 2.00455	Sterimol/B2: 3.58439	Sterimol/B3: 4.07578
Sterimol/B4: 8.5854	Sterimol/L: 21.792

Surface and Volume Properties
Accessible surface: 698.67	Positive charged surface: 463.271	Negative charged surface: 235.399	Volume: 372.25
Hydrophobic surface: 520.754	Hydrophilic surface: 177.916

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.