MMsINC Database Search


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MMsINC code: MMs01068240

Type: Neutral
Formula: C₂₄H₂₁N₃O₄

SMILES:

O(CC)c1ccc(NC(=O)C2=NN(C(=O)c3c2cccc3)c2cc(OC)ccc2)cc1

InChI:

InChI=1/C24H21N3O4/c1-3-31-18-13-11-16(12-14-18)25-23(28)22-20-9-4-5-10-21(20)24(29)27(26-22)17-7-6-8-19(15-17)30-2/h4-15H,3H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.087 kcal/mol

Physical Properties
Molecular Weight: 415.449 g/mol	logS: -6.33372	SlogP: 4.0971	Reactive groups: 0

Topological Properties
Globularity: 0.0299539	Sterimol/B1: 3.31801	Sterimol/B2: 3.47285	Sterimol/B3: 5.61525
Sterimol/B4: 9.29896	Sterimol/L: 18.8411

Surface and Volume Properties
Accessible surface: 707.114	Positive charged surface: 450.495	Negative charged surface: 256.619	Volume: 390.5
Hydrophobic surface: 597.479	Hydrophilic surface: 109.635

Pharmacophoric Properties
Hydrogen bond donors: 1	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.