MMsINC Database Search


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MMsINC code: MMs00648630

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

O(C(=O)c1cc(Nc2nc(nc3c2cccc3)C(OCC)=O)ccc1)CC

InChI:

InChI=1/C20H19N3O4/c1-3-26-19(24)13-8-7-9-14(12-13)21-17-15-10-5-6-11-16(15)22-18(23-17)20(25)27-4-2/h5-12H,3-4H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.018 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -5.3157	SlogP: 3.7268	Reactive groups: 0

Topological Properties
Globularity: 0.0248937	Sterimol/B1: 2.9093	Sterimol/B2: 3.86137	Sterimol/B3: 5.26897
Sterimol/B4: 8.41564	Sterimol/L: 18.4531

Surface and Volume Properties
Accessible surface: 662.406	Positive charged surface: 420.919	Negative charged surface: 235.24	Volume: 345.75
Hydrophobic surface: 491.855	Hydrophilic surface: 170.551

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.