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IBS-ZINC01804049

MMsINC code: MMs01775790

Type: Ionized
Formula: C₂₂H₃₁N₂O₃+

SMILES:

O(CC(O)C[NH+](CCC)CCC)c1ccccc1C(=O)Nc1ccccc1

InChI:

InChI=1/C22H30N2O3/c1-3-14-24(15-4-2)16-19(25)17-27-21-13-9-8-12-20(21)22(26)23-18-10-6-5-7-11-18/h5-13,19,25H,3-4,14-17H2,1-2H3,(H,23,26)/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7802 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 371.501 g/mol	logS: -4.13417	SlogP: 2.3835	Reactive groups: 0

Topological Properties
Globularity: 0.123204	Sterimol/B1: 2.34071	Sterimol/B2: 2.89968	Sterimol/B3: 6.41441
Sterimol/B4: 11.1103	Sterimol/L: 15.6799

Surface and Volume Properties
Accessible surface: 698.715	Positive charged surface: 481.59	Negative charged surface: 217.125	Volume: 390.625
Hydrophobic surface: 610.588	Hydrophilic surface: 88.127

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01775789
IBS-ZINC01804049