MMsINC Database Search


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MMsINC code: MMs00147418

Type: Neutral
Formula: C₂₄H₂₁NO₄

SMILES:

O(C(=O)c1cc(NC(=O)c2ccc(cc2)C)ccc1)C(C(=O)c1ccccc1)C

InChI:

InChI=1/C24H21NO4/c1-16-11-13-19(14-12-16)23(27)25-21-10-6-9-20(15-21)24(28)29-17(2)22(26)18-7-4-3-5-8-18/h3-15,17H,1-2H3,(H,25,27)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.749 kcal/mol

Physical Properties
Molecular Weight: 387.435 g/mol	logS: -6.63698	SlogP: 4.67552	Reactive groups: 0

Topological Properties
Globularity: 0.0279545	Sterimol/B1: 2.77778	Sterimol/B2: 3.12562	Sterimol/B3: 4.57932
Sterimol/B4: 8.21264	Sterimol/L: 21.9268

Surface and Volume Properties
Accessible surface: 698.292	Positive charged surface: 372.169	Negative charged surface: 326.123	Volume: 378.875
Hydrophobic surface: 580.548	Hydrophilic surface: 117.744

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.