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COMGENEX-ZINC06688745

MMsINC code: MMs01183756

Type: Ionized
Formula: C₂₂H₂₄N₃O₂+

SMILES:

O1CCCC1C(=O)N(Cc1ccccc1-c1ccccc1)Cc1[nH+]c[nH]c1

InChI:

InChI=1/C22H23N3O2/c26-22(21-11-6-12-27-21)25(15-19-13-23-16-24-19)14-18-9-4-5-10-20(18)17-7-2-1-3-8-17/h1-5,7-10,13,16,21H,6,11-12,14-15H2,(H,23,24)/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7484 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 362.453 g/mol	logS: -5.04707	SlogP: 3.7364	Reactive groups: 0

Topological Properties
Globularity: 0.463932	Sterimol/B1: 2.49275	Sterimol/B2: 5.52152	Sterimol/B3: 7.05077
Sterimol/B4: 9.02766	Sterimol/L: 12.1482

Surface and Volume Properties
Accessible surface: 624.997	Positive charged surface: 456.857	Negative charged surface: 167.29	Volume: 365.75
Hydrophobic surface: 484.798	Hydrophilic surface: 140.199

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

MMs01183755
COMGENEX-ZINC06688745