MMsINC Database Search


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MMsINC code: MMs01835685

Type: Neutral
Formula: C₂₄H₂₁N₃O₄

SMILES:

O(CC1=Nc2c(cccc2)C(=O)N1NC(=O)COc1ccccc1)c1ccccc1C

InChI:

InChI=1/C24H21N3O4/c1-17-9-5-8-14-21(17)31-15-22-25-20-13-7-6-12-19(20)24(29)27(22)26-23(28)16-30-18-10-3-2-4-11-18/h2-14H,15-16H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.585 kcal/mol

Physical Properties
Molecular Weight: 415.449 g/mol	logS: -6.21986	SlogP: 3.67002	Reactive groups: 0

Topological Properties
Globularity: 0.0441987	Sterimol/B1: 3.37103	Sterimol/B2: 3.83372	Sterimol/B3: 5.26214
Sterimol/B4: 10.5889	Sterimol/L: 17.439

Surface and Volume Properties
Accessible surface: 715.216	Positive charged surface: 401.35	Negative charged surface: 313.867	Volume: 393.125
Hydrophobic surface: 620.815	Hydrophilic surface: 94.401

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.