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MMsINC code: MMs01137156

Type: Neutral
Formula: C₂₃H₃₁N₅O₃

SMILES:

O1CCN(CC1)CCN(C(=O)c1ncc(nc1)C)CCC(=O)NCCc1ccccc1

InChI:

InChI=1/C23H31N5O3/c1-19-17-26-21(18-25-19)23(30)28(12-11-27-13-15-31-16-14-27)10-8-22(29)24-9-7-20-5-3-2-4-6-20/h2-6,17-18H,7-16H2,1H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.014 kcal/mol

Physical Properties
Molecular Weight: 425.533 g/mol	logS: -1.44828	SlogP: 1.30839	Reactive groups: 0

Topological Properties
Globularity: 0.0433651	Sterimol/B1: 2.32336	Sterimol/B2: 3.26377	Sterimol/B3: 4.02893
Sterimol/B4: 11.7073	Sterimol/L: 20.5996

Surface and Volume Properties
Accessible surface: 764.216	Positive charged surface: 571.331	Negative charged surface: 192.885	Volume: 424.5
Hydrophobic surface: 664.578	Hydrophilic surface: 99.638

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

MMs01137157
COMGENEX-ZINC04408440