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MMsINC code: MMs03147421

Type: Neutral
Formula: C₂₂H₃₄N₄O

SMILES:

O=C(NCCCNCCCCNCCCN)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C22H34N4O/c23-12-6-15-24-13-3-4-14-25-16-7-17-26-22(27)18-20-10-5-9-19-8-1-2-11-21(19)20/h1-2,5,8-11,24-25H,3-4,6-7,12-18,23H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0084 kcal/mol

Physical Properties
Molecular Weight: 370.541 g/mol	logS: -3.50268	SlogP: 2.19677	Reactive groups: 0

Topological Properties
Globularity: 0.0159589	Sterimol/B1: 2.45187	Sterimol/B2: 3.12812	Sterimol/B3: 3.52517
Sterimol/B4: 7.26325	Sterimol/L: 26.5787

Surface and Volume Properties
Accessible surface: 784.931	Positive charged surface: 596.615	Negative charged surface: 179.474	Volume: 400.25
Hydrophobic surface: 639.272	Hydrophilic surface: 145.659

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03147422
PUBCHEM-ZINC04654875