MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

IBS-ZINC04937825

MMsINC code: MMs01908433

Type: Ionized
Formula: C₂₃H₂₆ClN₂O₃+

SMILES:

Clc1ccc(cc1)C\1N(CC[NH+](CC)CC)C(=O)C(=O)/C/1=C(\O)/c1ccccc1

InChI:

InChI=1/C23H25ClN2O3/c1-3-25(4-2)14-15-26-20(16-10-12-18(24)13-11-16)19(22(28)23(26)29)21(27)17-8-6-5-7-9-17/h5-13,20,27H,3-4,14-15H2,1-2H3/p+1/b21-19+/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0707 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.925 g/mol	logS: -5.12481	SlogP: 2.7819	Reactive groups: 1

Topological Properties
Globularity: 0.0929727	Sterimol/B1: 3.5005	Sterimol/B2: 4.11078	Sterimol/B3: 6.35013
Sterimol/B4: 7.58346	Sterimol/L: 17.3006

Surface and Volume Properties
Accessible surface: 703.899	Positive charged surface: 414.873	Negative charged surface: 289.026	Volume: 405.5
Hydrophobic surface: 553.484	Hydrophilic surface: 150.415

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

search links for this molecule:

Parent related molecule:

MMs01908427
IBS-ZINC04937825