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CHEMBRIDGE-ZINC02461951

MMsINC code: MMs00709489

Type: Ionized
Formula: C₂₁H₂₅ClN₃O₂+

SMILES:

Clc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NCCC[NH+](C)C

InChI:

InChI=1/C21H24ClN3O2/c1-25(2)14-6-13-23-21(27)19(15-16-9-11-18(22)12-10-16)24-20(26)17-7-4-3-5-8-17/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,23,27)(H,24,26)/p+1/b19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8368 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 386.903 g/mol	logS: -4.85241	SlogP: 1.7617	Reactive groups: 0

Topological Properties
Globularity: 0.0663987	Sterimol/B1: 3.8557	Sterimol/B2: 4.17357	Sterimol/B3: 4.62768
Sterimol/B4: 7.78555	Sterimol/L: 18.2741

Surface and Volume Properties
Accessible surface: 698.767	Positive charged surface: 453.551	Negative charged surface: 245.216	Volume: 383.375
Hydrophobic surface: 586.182	Hydrophilic surface: 112.585

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:

MMs00709487
CHEMBRIDGE-ZINC02461951