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MMsINC code: MMs02455758

Type: Neutral
Formula: C₂₂H₂₆N₄O₄

SMILES:

O=C1c2c(c3NCCN(c3cc2NCCNCCO)CCO)C(=O)c2c1cccc2

InChI:

InChI=1/C22H26N4O4/c27-11-8-23-5-6-24-16-13-17-20(25-7-9-26(17)10-12-28)19-18(16)21(29)14-3-1-2-4-15(14)22(19)30/h1-4,13,23-25,27-28H,5-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=243.591 kcal/mol

Physical Properties
Molecular Weight: 410.474 g/mol	logS: -2.91603	SlogP: 0.68	Reactive groups: 0

Topological Properties
Globularity: 0.0276737	Sterimol/B1: 2.55899	Sterimol/B2: 3.06058	Sterimol/B3: 3.34054
Sterimol/B4: 12.7064	Sterimol/L: 17.3182

Surface and Volume Properties
Accessible surface: 689.238	Positive charged surface: 530.19	Negative charged surface: 159.048	Volume: 384
Hydrophobic surface: 468.405	Hydrophilic surface: 220.833

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02455759
NCID-ZINC05370857