MMsINC Database Search


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MMsINC code: MMs02977953

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

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

InChI:

InChI=1/C21H22N2O3/c1-3-22-21(25)19(15-17-9-12-18(26-2)13-10-17)23-20(24)14-11-16-7-5-4-6-8-16/h4-15H,3H2,1-2H3,(H,22,25)(H,23,24)/b14-11+,19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.984 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.92626	SlogP: 3.0018	Reactive groups: 0

Topological Properties
Globularity: 0.0653152	Sterimol/B1: 2.52782	Sterimol/B2: 3.33602	Sterimol/B3: 3.71598
Sterimol/B4: 11.8175	Sterimol/L: 14.4086

Surface and Volume Properties
Accessible surface: 655.773	Positive charged surface: 407.175	Negative charged surface: 248.599	Volume: 351.75
Hydrophobic surface: 554.01	Hydrophilic surface: 101.763

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.