MMsINC Database Search


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MMsINC code: MMs02063581

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)CC(=O)Nc1ccc(N2C(=Nc3c(cccc3)C2=O)C)cc1

InChI:

InChI=1/C24H21N3O3/c1-16-25-22-6-4-3-5-21(22)24(29)27(16)19-11-9-18(10-12-19)26-23(28)15-17-7-13-20(30-2)14-8-17/h3-14H,15H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.471 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -5.99852	SlogP: 4.58667	Reactive groups: 0

Topological Properties
Globularity: 0.0431806	Sterimol/B1: 2.16663	Sterimol/B2: 2.35042	Sterimol/B3: 5.32688
Sterimol/B4: 7.80405	Sterimol/L: 20.8582

Surface and Volume Properties
Accessible surface: 688.721	Positive charged surface: 440.882	Negative charged surface: 247.838	Volume: 383.875
Hydrophobic surface: 593.719	Hydrophilic surface: 95.002

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.