MMsINC Database Search


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MMsINC code: MMs00537416

Type: Neutral
Formula: C₂₂H₂₈N₂O₃

SMILES:

O(CCCC)c1ccc(cc1)\C=N\NC(=O)COc1ccc(cc1)CCC

InChI:

InChI=1/C22H28N2O3/c1-3-5-15-26-20-13-9-19(10-14-20)16-23-24-22(25)17-27-21-11-7-18(6-4-2)8-12-21/h7-14,16H,3-6,15,17H2,1-2H3,(H,24,25)/b23-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8993 kcal/mol

Physical Properties
Molecular Weight: 368.477 g/mol	logS: -6.21391	SlogP: 4.34707	Reactive groups: 0

Topological Properties
Globularity: 0.00739101	Sterimol/B1: 2.52769	Sterimol/B2: 2.77439	Sterimol/B3: 3.19564
Sterimol/B4: 7.25852	Sterimol/L: 26.3482

Surface and Volume Properties
Accessible surface: 754.386	Positive charged surface: 507.652	Negative charged surface: 246.734	Volume: 383
Hydrophobic surface: 607.558	Hydrophilic surface: 146.828

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.