MMsINC Database Search


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MMsINC code: MMs03953877

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(C)c1ccc(cc1)\C=C(/N1C=CC=CC1=O)\C(=O)N(CC(C)=C)CC

InChI:

InChI=1/C21H24N2O3/c1-5-22(15-16(2)3)21(25)19(23-13-7-6-8-20(23)24)14-17-9-11-18(26-4)12-10-17/h6-14H,2,5,15H2,1,3-4H3/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.281 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -3.88097	SlogP: 3.3728	Reactive groups: 0

Topological Properties
Globularity: 0.155169	Sterimol/B1: 2.49953	Sterimol/B2: 5.71072	Sterimol/B3: 6.26813
Sterimol/B4: 6.7431	Sterimol/L: 15.7196

Surface and Volume Properties
Accessible surface: 593.569	Positive charged surface: 390.307	Negative charged surface: 203.262	Volume: 353.75
Hydrophobic surface: 516.059	Hydrophilic surface: 77.51

Pharmacophoric Properties
Hydrogen bond donors: 0	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.