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MMsINC code: MMs03509572

Type: Ionized
Formula: C₂₂H₄₄N₃O₂+

SMILES:

O=C(N1CC[NH+](CC1)CCNC(=O)C(CCCC)CC)C(CCCC)CC

InChI:

InChI=1/C22H43N3O2/c1-5-9-11-19(7-3)21(26)23-13-14-24-15-17-25(18-16-24)22(27)20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3,(H,23,26)/p+1/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7367 kcal/mol

Physical Properties
Molecular Weight: 382.613 g/mol	logS: -4.79559	SlogP: 2.2625	Reactive groups: 0

Topological Properties
Globularity: 0.0587494	Sterimol/B1: 2.30746	Sterimol/B2: 4.23223	Sterimol/B3: 4.99441
Sterimol/B4: 8.96595	Sterimol/L: 21.8706

Surface and Volume Properties
Accessible surface: 778.717	Positive charged surface: 625.179	Negative charged surface: 153.538	Volume: 438.625
Hydrophobic surface: 613.931	Hydrophilic surface: 164.786

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

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:

MMs03509571
PUBCHEM-ZINC06042974