MMsINC Database Search


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MMsINC code: MMs00682478

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NCc1ccncc1

InChI:

InChI=1/C23H21N3O3/c1-29-20-9-7-17(8-10-20)15-21(26-22(27)19-5-3-2-4-6-19)23(28)25-16-18-11-13-24-14-12-18/h2-15H,16H2,1H3,(H,25,28)(H,26,27)/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.039 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -4.60299	SlogP: 3.4439	Reactive groups: 0

Topological Properties
Globularity: 0.0647721	Sterimol/B1: 2.51047	Sterimol/B2: 3.55752	Sterimol/B3: 3.92584
Sterimol/B4: 9.92041	Sterimol/L: 18.5859

Surface and Volume Properties
Accessible surface: 666.031	Positive charged surface: 434.964	Negative charged surface: 231.068	Volume: 376.25
Hydrophobic surface: 574.699	Hydrophilic surface: 91.332

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.