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MMsINC code: MMs02471983

Type: Neutral
Formula: C₂₂H₂₈N₄O

SMILES:

O=C(NCCCCCCNCCN)c1c2nc3c(cc2ccc1)cccc3

InChI:

InChI=1/C22H28N4O/c23-12-15-24-13-5-1-2-6-14-25-22(27)19-10-7-9-18-16-17-8-3-4-11-20(17)26-21(18)19/h3-4,7-11,16,24H,1-2,5-6,12-15,23H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8795 kcal/mol

Physical Properties
Molecular Weight: 364.493 g/mol	logS: -4.23161	SlogP: 3.2265	Reactive groups: 0

Topological Properties
Globularity: 0.00602677	Sterimol/B1: 2.34988	Sterimol/B2: 2.42488	Sterimol/B3: 3.41448
Sterimol/B4: 8.0892	Sterimol/L: 24.732

Surface and Volume Properties
Accessible surface: 720.764	Positive charged surface: 507.754	Negative charged surface: 201.939	Volume: 379.5
Hydrophobic surface: 581.113	Hydrophilic surface: 139.651

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02471984
NCID-ZINC05541372