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MMsINC code: MMs01571368

Type: Neutral
Formula: C₂₂H₂₅N₃O₅

SMILES:

O(C(=O)c1c2CCCc2nc2c1cccc2)CC(=O)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C22H25N3O5/c1-2-29-22(28)25-12-10-24(11-13-25)19(26)14-30-21(27)20-15-6-3-4-8-17(15)23-18-9-5-7-16(18)20/h3-4,6,8H,2,5,7,9-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2025 kcal/mol

Physical Properties
Molecular Weight: 411.458 g/mol	logS: -3.61477	SlogP: 2.18094	Reactive groups: 0

Topological Properties
Globularity: 0.0578844	Sterimol/B1: 2.03505	Sterimol/B2: 5.70471	Sterimol/B3: 6.21901
Sterimol/B4: 6.48079	Sterimol/L: 19.9863

Surface and Volume Properties
Accessible surface: 712.912	Positive charged surface: 496.221	Negative charged surface: 211.863	Volume: 385.5
Hydrophobic surface: 569.861	Hydrophilic surface: 143.051

Pharmacophoric Properties
Hydrogen bond donors: 0	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.