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COMGENEX-ZINC06688337

MMsINC code: MMs01183278

Type: Tautomer
Formula: C₂₄H₃₉N₃O₃+2

SMILES:

O1c2cc(ccc2OC1)CN(C(=O)C1CCCCCC1)CCC[NH+]1CC[NH+](CC1)C

InChI:

InChI=1/C24H37N3O3/c1-25-13-15-26(16-14-25)11-6-12-27(24(28)21-7-4-2-3-5-8-21)18-20-9-10-22-23(17-20)30-19-29-22/h9-10,17,21H,2-8,11-16,18-19H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.664 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 417.594 g/mol	logS: -3.84747	SlogP: 0.784	Reactive groups: 0

Topological Properties
Globularity: 0.12613	Sterimol/B1: 2.67803	Sterimol/B2: 3.35418	Sterimol/B3: 5.01712
Sterimol/B4: 10.279	Sterimol/L: 16.1875

Surface and Volume Properties
Accessible surface: 708.386	Positive charged surface: 588.711	Negative charged surface: 119.675	Volume: 439.25
Hydrophobic surface: 570.229	Hydrophilic surface: 138.157

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

MMs01183277
COMGENEX-ZINC06688337