MMsINC Database Search


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MMsINC code: MMs03074914

Type: Neutral
Formula: C₂₂H₂₄N₂O₅

SMILES:

O(C)c1ccc(cc1)C(=O)C=1C(N(CCNCCO)C(=O)C=1O)c1ccccc1

InChI:

InChI=1/C22H24N2O5/c1-29-17-9-7-16(8-10-17)20(26)18-19(15-5-3-2-4-6-15)24(22(28)21(18)27)13-11-23-12-14-25/h2-10,19,23,25,27H,11-14H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.392 kcal/mol

Physical Properties
Molecular Weight: 396.443 g/mol	logS: -3.47738	SlogP: 1.9509	Reactive groups: 1

Topological Properties
Globularity: 0.163162	Sterimol/B1: 1.969	Sterimol/B2: 4.05697	Sterimol/B3: 7.13341
Sterimol/B4: 7.49789	Sterimol/L: 18.0484

Surface and Volume Properties
Accessible surface: 669.511	Positive charged surface: 461.47	Negative charged surface: 208.041	Volume: 378.5
Hydrophobic surface: 481.855	Hydrophilic surface: 187.656

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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