MMsINC Database Search


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MMsINC code: MMs01898722

Type: Neutral
Formula: C₂₂H₂₄N₂O₅

SMILES:

O=C1c2c(ccc(C(=O)NCCCOCC)c2NCCO)C(=O)c2c1cccc2

InChI:

InChI=1/C22H24N2O5/c1-2-29-13-5-10-24-22(28)17-9-8-16-18(19(17)23-11-12-25)21(27)15-7-4-3-6-14(15)20(16)26/h3-4,6-9,23,25H,2,5,10-13H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.814 kcal/mol

Physical Properties
Molecular Weight: 396.443 g/mol	logS: -4.29667	SlogP: 2.0226	Reactive groups: 0

Topological Properties
Globularity: 0.0127845	Sterimol/B1: 2.64986	Sterimol/B2: 3.07998	Sterimol/B3: 4.18648
Sterimol/B4: 7.73814	Sterimol/L: 21.9266

Surface and Volume Properties
Accessible surface: 684.697	Positive charged surface: 494.126	Negative charged surface: 190.571	Volume: 376.5
Hydrophobic surface: 512.745	Hydrophilic surface: 171.952

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.