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MMsINC code: MMs02387372

Type: Ionized
Formula: C₂₂H₃₅N₂O₄+

SMILES:

O(CCC[NH+]1CCN(CC1)C(OCC)=O)c1ccc(cc1)C(=O)CCCCC

InChI:

InChI=1/C22H34N2O4/c1-3-5-6-8-21(25)19-9-11-20(12-10-19)28-18-7-13-23-14-16-24(17-15-23)22(26)27-4-2/h9-12H,3-8,13-18H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8575 kcal/mol

Physical Properties
Molecular Weight: 391.532 g/mol	logS: -4.18968	SlogP: 2.5755	Reactive groups: 0

Topological Properties
Globularity: 0.0319844	Sterimol/B1: 2.28417	Sterimol/B2: 3.56504	Sterimol/B3: 5.19508
Sterimol/B4: 6.55976	Sterimol/L: 26.4181

Surface and Volume Properties
Accessible surface: 781.627	Positive charged surface: 608.722	Negative charged surface: 172.905	Volume: 412.875
Hydrophobic surface: 640.026	Hydrophilic surface: 141.601

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02387371
NCID-ZINC04429333