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MMsINC code: MMs02857024

Type: Neutral
Formula: C₁₈H₂₆N₄O₄

SMILES:

OC(=O)CCCN(C(=O)c1ccccc1)CN(CCCO)C=1NCCN=1

InChI:

InChI=1/C18H26N4O4/c23-13-5-12-22(18-19-9-10-20-18)14-21(11-4-8-16(24)25)17(26)15-6-2-1-3-7-15/h1-3,6-7,23H,4-5,8-14H2,(H,19,20)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6229 kcal/mol

Physical Properties
Molecular Weight: 362.43 g/mol	logS: -1.36069	SlogP: 0.5947	Reactive groups: 0

Topological Properties
Globularity: 0.104274	Sterimol/B1: 2.20269	Sterimol/B2: 3.41224	Sterimol/B3: 4.94883
Sterimol/B4: 9.14408	Sterimol/L: 13.4433

Surface and Volume Properties
Accessible surface: 635.469	Positive charged surface: 455.808	Negative charged surface: 179.66	Volume: 348.375
Hydrophobic surface: 412.576	Hydrophilic surface: 222.893

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02857025
PUBCHEM-ZINC02021987