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IBS-ZINC02128842

MMsINC code: MMs01792133

Type: Ionized
Formula: C₂₃H₃₃N₂O₄+

SMILES:

O(C(=O)C1N(CCC1)C(OCc1ccccc1)=O)CC1C2[NH+](CCC1)CCCC2

InChI:

InChI=1/C23H32N2O4/c26-22(28-17-19-10-6-14-24-13-5-4-11-20(19)24)21-12-7-15-25(21)23(27)29-16-18-8-2-1-3-9-18/h1-3,8-9,19-21H,4-7,10-17H2/p+1/t19-,20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0519 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 401.527 g/mol	logS: -3.71875	SlogP: 2.4446	Reactive groups: 0

Topological Properties
Globularity: 0.0744389	Sterimol/B1: 2.47901	Sterimol/B2: 3.53837	Sterimol/B3: 5.31546
Sterimol/B4: 7.97923	Sterimol/L: 20.7968

Surface and Volume Properties
Accessible surface: 722.589	Positive charged surface: 548.845	Negative charged surface: 173.744	Volume: 407
Hydrophobic surface: 645.918	Hydrophilic surface: 76.671

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs01792132
IBS-ZINC02128842