MMsINC Database Search


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MMsINC code: MMs02070243

Type: Neutral
Formula: C₂₁H₁₉N₅O₄

SMILES:

O(C)c1ccc(cc1O)-c1nc(c2NC(=O)N(c2n1)c1cc(C)c(cc1)C)C(=O)N

InChI:

InChI=1/C21H19N5O4/c1-10-4-6-13(8-11(10)2)26-20-17(24-21(26)29)16(18(22)28)23-19(25-20)12-5-7-15(30-3)14(27)9-12/h4-9,27H,1-3H3,(H2,22,28)(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.816 kcal/mol

Physical Properties
Molecular Weight: 405.414 g/mol	logS: -6.26551	SlogP: 3.25714	Reactive groups: 0

Topological Properties
Globularity: 0.00681919	Sterimol/B1: 2.30598	Sterimol/B2: 2.51076	Sterimol/B3: 3.24668
Sterimol/B4: 10.5439	Sterimol/L: 16.4726

Surface and Volume Properties
Accessible surface: 649.847	Positive charged surface: 408.418	Negative charged surface: 235.865	Volume: 364.625
Hydrophobic surface: 399.959	Hydrophilic surface: 249.888

Pharmacophoric Properties
Hydrogen bond donors: 3	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.