MMsINC Database Search


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MMsINC code: MMs00433272

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

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

InChI:

InChI=1/C21H24N2O3/c1-3-4-14-22-21(25)19(15-16-10-12-18(26-2)13-11-16)23-20(24)17-8-6-5-7-9-17/h5-13,15H,3-4,14H2,1-2H3,(H,22,25)(H,23,24)/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.591 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -5.13743	SlogP: 3.3824	Reactive groups: 0

Topological Properties
Globularity: 0.0694627	Sterimol/B1: 2.24302	Sterimol/B2: 2.83571	Sterimol/B3: 4.57763
Sterimol/B4: 9.59788	Sterimol/L: 18.1652

Surface and Volume Properties
Accessible surface: 650.405	Positive charged surface: 426.136	Negative charged surface: 224.268	Volume: 356.875
Hydrophobic surface: 555.31	Hydrophilic surface: 95.095

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.