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MMsINC code: MMs02457381

Type: Neutral
Formula: C₂₆H₃₈N₆O₄

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NCCNCCNCCO)ccc2NCCNCCNCCO

InChI:

InChI=1/C26H38N6O4/c33-17-15-29-9-7-27-11-13-31-21-5-6-22(32-14-12-28-8-10-30-16-18-34)24-23(21)25(35)19-3-1-2-4-20(19)26(24)36/h1-6,27-34H,7-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.505 kcal/mol

Physical Properties
Molecular Weight: 498.628 g/mol	logS: -2.1406	SlogP: -0.3712	Reactive groups: 0

Topological Properties
Globularity: 0.00764346	Sterimol/B1: 2.42187	Sterimol/B2: 2.78685	Sterimol/B3: 2.97957
Sterimol/B4: 12.8404	Sterimol/L: 28.429

Surface and Volume Properties
Accessible surface: 923.095	Positive charged surface: 732.865	Negative charged surface: 190.23	Volume: 491.75
Hydrophobic surface: 672.372	Hydrophilic surface: 250.723

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 8	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02457382
NCID-ZINC05385469