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MMsINC code: MMs03045123

Type: Ionized
Formula: C₂₂H₃₃N₄O+

SMILES:

O(CC)c1ccccc1-n1nc(c2CCCCNc12)CC[NH+]1CCCCC1

InChI:

InChI=1/C22H32N4O/c1-2-27-21-12-5-4-11-20(21)26-22-18(10-6-7-14-23-22)19(24-26)13-17-25-15-8-3-9-16-25/h4-5,11-12,23H,2-3,6-10,13-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9635 kcal/mol

Physical Properties
Molecular Weight: 369.533 g/mol	logS: -3.42711	SlogP: 2.63044	Reactive groups: 0

Topological Properties
Globularity: 0.0586282	Sterimol/B1: 2.53946	Sterimol/B2: 3.02267	Sterimol/B3: 3.7998
Sterimol/B4: 10.3944	Sterimol/L: 16.7362

Surface and Volume Properties
Accessible surface: 652.585	Positive charged surface: 519.406	Negative charged surface: 133.179	Volume: 389.25
Hydrophobic surface: 591.932	Hydrophilic surface: 60.653

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs03045122
PUBCHEM-ZINC03694003