MMsINC Database Search


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MMsINC code: MMs01253220

Type: Neutral
Formula: C₂₄H₂₁NO₄

SMILES:

O(C(=O)c1ccc(cc1)-c1ccccc1)C(C(=O)Nc1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C24H21NO4/c1-16(26)21-9-6-10-22(15-21)25-23(27)17(2)29-24(28)20-13-11-19(12-14-20)18-7-4-3-5-8-18/h3-15,17H,1-2H3,(H,25,27)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.801 kcal/mol

Physical Properties
Molecular Weight: 387.435 g/mol	logS: -6.8289	SlogP: 4.7402	Reactive groups: 0

Topological Properties
Globularity: 0.0268873	Sterimol/B1: 2.16822	Sterimol/B2: 2.49604	Sterimol/B3: 4.23741
Sterimol/B4: 9.63628	Sterimol/L: 20.4832

Surface and Volume Properties
Accessible surface: 683.018	Positive charged surface: 359.801	Negative charged surface: 313.526	Volume: 377.875
Hydrophobic surface: 552.618	Hydrophilic surface: 130.4

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.