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MMsINC code: MMs02495975

Type: Neutral
Formula: C₂₂H₃₇N₃O₆

SMILES:

O(C)c1c(cccc1OC)CCN(CCOC(=O)NCCC)CCOC(=O)NCCC

InChI:

InChI=1/C22H37N3O6/c1-5-11-23-21(26)30-16-14-25(15-17-31-22(27)24-12-6-2)13-10-18-8-7-9-19(28-3)20(18)29-4/h7-9H,5-6,10-17H2,1-4H3,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9792 kcal/mol

Physical Properties
Molecular Weight: 439.553 g/mol	logS: -2.9753	SlogP: 2.82067	Reactive groups: 0

Topological Properties
Globularity: 0.239961	Sterimol/B1: 2.59822	Sterimol/B2: 4.89664	Sterimol/B3: 8.15615
Sterimol/B4: 8.90893	Sterimol/L: 18.0034

Surface and Volume Properties
Accessible surface: 794.031	Positive charged surface: 636.347	Negative charged surface: 157.684	Volume: 444
Hydrophobic surface: 638.032	Hydrophilic surface: 155.999

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules

MMs02495976
NCID-ZINC05760307