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MMsINC code: MMs02505640

Type: Ionized
Formula: C₂₂H₄₄N₆O₂+2

SMILES:

O=C(N1CCCCC1)CN1CC[NH2+]CCN(CC[NH2+]CC1)CC(=O)N1CCCCC1

InChI:

InChI=1/C22H42N6O2/c29-21(27-11-3-1-4-12-27)19-25-15-7-23-9-17-26(18-10-24-8-16-25)20-22(30)28-13-5-2-6-14-28/h23-24H,1-20H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.408 kcal/mol

Physical Properties
Molecular Weight: 424.634 g/mol	logS: -0.66172	SlogP: -2.2442	Reactive groups: 0

Topological Properties
Globularity: 0.141169	Sterimol/B1: 2.97736	Sterimol/B2: 3.3948	Sterimol/B3: 6.5646
Sterimol/B4: 7.99528	Sterimol/L: 18.6297

Surface and Volume Properties
Accessible surface: 736.426	Positive charged surface: 666.472	Negative charged surface: 69.9536	Volume: 449.25
Hydrophobic surface: 619.601	Hydrophilic surface: 116.825

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs02505639
NCID-ZINC05841118