MMsINC Database Search


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MMsINC code: MMs00153413

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

O(C)c1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCc1ccccc1

InChI:

InChI=1/C24H22N2O3/c1-29-21-14-12-18(13-15-21)16-22(26-23(27)20-10-6-3-7-11-20)24(28)25-17-19-8-4-2-5-9-19/h2-16H,17H2,1H3,(H,25,28)(H,26,27)/b22-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.909 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -5.86113	SlogP: 4.0489	Reactive groups: 0

Topological Properties
Globularity: 0.0586549	Sterimol/B1: 3.82673	Sterimol/B2: 3.83672	Sterimol/B3: 4.86407
Sterimol/B4: 7.6433	Sterimol/L: 18.7993

Surface and Volume Properties
Accessible surface: 672.319	Positive charged surface: 401.565	Negative charged surface: 270.754	Volume: 381.5
Hydrophobic surface: 597.629	Hydrophilic surface: 74.69

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.