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MMsINC code: MMs03924682

Type: Neutral
Formula: C₂₁H₂₅NO₂

SMILES:

O(CCN(CC)CC)c1ccc(cc1)\C=C\C(=O)c1ccccc1

InChI:

InChI=1/C21H25NO2/c1-3-22(4-2)16-17-24-20-13-10-18(11-14-20)12-15-21(23)19-8-6-5-7-9-19/h5-15H,3-4,16-17H2,1-2H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1604 kcal/mol

Physical Properties
Molecular Weight: 323.436 g/mol	logS: -4.5662	SlogP: 4.3033	Reactive groups: 1

Topological Properties
Globularity: 0.0385693	Sterimol/B1: 2.11258	Sterimol/B2: 3.21215	Sterimol/B3: 5.70699
Sterimol/B4: 6.393	Sterimol/L: 20.0887

Surface and Volume Properties
Accessible surface: 648.979	Positive charged surface: 399.535	Negative charged surface: 249.445	Volume: 344.75
Hydrophobic surface: 567.107	Hydrophilic surface: 81.872

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

MMs03924683
SIAL-ZINC04760185