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COMGENEX-ZINC04807543

MMsINC code: MMs01163623

Type: Ionized
Formula: C₂₃H₃₅N₂O₂+

SMILES:

O(CC(O)C[NH+](Cc1n(ccc1)Cc1ccccc1C)C1CCCCC1)C

InChI:

InChI=1/C23H34N2O2/c1-19-9-6-7-10-20(19)15-24-14-8-13-22(24)16-25(17-23(26)18-27-2)21-11-4-3-5-12-21/h6-10,13-14,21,23,26H,3-5,11-12,15-18H2,1-2H3/p+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6001 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 371.545 g/mol	logS: -3.37515	SlogP: 3.10252	Reactive groups: 0

Topological Properties
Globularity: 0.155822	Sterimol/B1: 2.97536	Sterimol/B2: 3.97863	Sterimol/B3: 5.38731
Sterimol/B4: 9.22177	Sterimol/L: 15.7388

Surface and Volume Properties
Accessible surface: 653.605	Positive charged surface: 504.757	Negative charged surface: 148.848	Volume: 405.625
Hydrophobic surface: 601.963	Hydrophilic surface: 51.642

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

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:

MMs01163622
COMGENEX-ZINC04807543