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ENAMINE-ZINC06580879

MMsINC code: MMs01676791

Type: Ionized
Formula: C₂₂H₂₇ClN₃O₂+

SMILES:

Clc1ccc(cc1)C[NH+](CC(=O)Nc1ccccc1C(=O)NC1CCCC1)C

InChI:

InChI=1/C22H26ClN3O2/c1-26(14-16-10-12-17(23)13-11-16)15-21(27)25-20-9-5-4-8-19(20)22(28)24-18-6-2-3-7-18/h4-5,8-13,18H,2-3,6-7,14-15H2,1H3,(H,24,28)(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6094 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.93 g/mol	logS: -5.06471	SlogP: 2.9322	Reactive groups: 0

Topological Properties
Globularity: 0.0382937	Sterimol/B1: 2.02191	Sterimol/B2: 4.20715	Sterimol/B3: 5.21436
Sterimol/B4: 7.11076	Sterimol/L: 21.6794

Surface and Volume Properties
Accessible surface: 715.863	Positive charged surface: 450.436	Negative charged surface: 265.426	Volume: 395.25
Hydrophobic surface: 633.412	Hydrophilic surface: 82.451

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

MMs01676790
ENAMINE-ZINC06580879