MMsINC Database Search


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MMsINC code: MMs00721710

Type: Neutral
Formula: C₂₄H₂₁NO₃

SMILES:

O(Cc1ccccc1)C(=O)/C(/NC(=O)c1ccccc1)=C/c1ccc(cc1)C

InChI:

InChI=1/C24H21NO3/c1-18-12-14-19(15-13-18)16-22(25-23(26)21-10-6-3-7-11-21)24(27)28-17-20-8-4-2-5-9-20/h2-16H,17H2,1H3,(H,25,26)/b22-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.349 kcal/mol

Physical Properties
Molecular Weight: 371.436 g/mol	logS: -6.52027	SlogP: 4.77572	Reactive groups: 0

Topological Properties
Globularity: 0.0567732	Sterimol/B1: 2.48474	Sterimol/B2: 3.38328	Sterimol/B3: 4.09215
Sterimol/B4: 10.8318	Sterimol/L: 17.5883

Surface and Volume Properties
Accessible surface: 674.714	Positive charged surface: 369.152	Negative charged surface: 305.563	Volume: 370.25
Hydrophobic surface: 611.565	Hydrophilic surface: 63.149

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.