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PUBCHEM-ZINC05647037

MMsINC code: MMs03333945

Type: Ionized
Formula: C₂₃H₂₆ClN₂O₂+

SMILES:

Clc1cc2OC(=O)C=C(NC3CC[NH+](CC3)CCCc3ccccc3)c2cc1

InChI:

InChI=1/C23H25ClN2O2/c24-18-8-9-20-21(16-23(27)28-22(20)15-18)25-19-10-13-26(14-11-19)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-9,15-16,19,25H,4,7,10-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1145 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.926 g/mol	logS: -5.7948	SlogP: 2.86957	Reactive groups: 0

Topological Properties
Globularity: 0.0697698	Sterimol/B1: 2.28031	Sterimol/B2: 4.61638	Sterimol/B3: 5.26822
Sterimol/B4: 6.48014	Sterimol/L: 21.5285

Surface and Volume Properties
Accessible surface: 701.095	Positive charged surface: 420.047	Negative charged surface: 281.048	Volume: 390.5
Hydrophobic surface: 606.158	Hydrophilic surface: 94.937

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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:

MMs03333944
PUBCHEM-ZINC05647037