MMsINC Database Search


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MMsINC code: MMs02878874

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(CC(=O)N\N=C\c1ccccc1OCCC)c1ccccc1CC=C

InChI:

InChI=1/C21H24N2O3/c1-3-9-17-10-5-7-12-19(17)26-16-21(24)23-22-15-18-11-6-8-13-20(18)25-14-4-2/h3,5-8,10-13,15H,1,4,9,14,16H2,2H3,(H,23,24)/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.443 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -5.35249	SlogP: 3.73297	Reactive groups: 0

Topological Properties
Globularity: 0.0204178	Sterimol/B1: 2.05278	Sterimol/B2: 2.37272	Sterimol/B3: 4.15399
Sterimol/B4: 9.32557	Sterimol/L: 18.6925

Surface and Volume Properties
Accessible surface: 678.715	Positive charged surface: 450.048	Negative charged surface: 228.668	Volume: 360.125
Hydrophobic surface: 541.185	Hydrophilic surface: 137.53

Pharmacophoric Properties
Hydrogen bond donors: 1	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.