MMsINC Database Search


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MMsINC code: MMs01326120

Type: Neutral
Formula: C₂₇H₂₅N₃O₄

SMILES:

O(C)c1cc(ccc1OC)-c1nn(cc1\C=N\c1ccc(cc1)C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C27H25N3O4/c1-4-34-27(31)19-10-13-22(14-11-19)28-17-21-18-30(23-8-6-5-7-9-23)29-26(21)20-12-15-24(32-2)25(16-20)33-3/h5-18H,4H2,1-3H3/b28-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.751 kcal/mol

Physical Properties
Molecular Weight: 455.514 g/mol	logS: -6.66841	SlogP: 5.4838	Reactive groups: 0

Topological Properties
Globularity: 0.0519191	Sterimol/B1: 3.42717	Sterimol/B2: 4.35877	Sterimol/B3: 4.74379
Sterimol/B4: 10.8928	Sterimol/L: 21.1236

Surface and Volume Properties
Accessible surface: 790.746	Positive charged surface: 516.739	Negative charged surface: 274.007	Volume: 444.25
Hydrophobic surface: 665.368	Hydrophilic surface: 125.378

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.