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NIH-ZINC04042234

MMsINC code: MMs02529195

Type: Ionized
Formula: C₂₃H₂₆ClN₂O₄+

SMILES:

Clc1cc(ccc1OCC)/C(/O)=C/1\C(N(CC[NH+](C)C)C(=O)C\1=O)c1ccccc
1

InChI:

InChI=1/C23H25ClN2O4/c1-4-30-18-11-10-16(14-17(18)24)21(27)19-20(15-8-6-5-7-9-15)26(13-12-25(2)3)23(29)22(19)28/h5-11,14,20,27H,4,12-13H2,1-3H3/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)=98.7912 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 429.924 g/mol	logS: -4.84798	SlogP: 2.4004	Reactive groups: 1

Topological Properties
Globularity: 0.0683307	Sterimol/B1: 3.54731	Sterimol/B2: 4.37202	Sterimol/B3: 5.53003
Sterimol/B4: 8.2039	Sterimol/L: 19.8988

Surface and Volume Properties
Accessible surface: 727.772	Positive charged surface: 468.103	Negative charged surface: 259.669	Volume: 411.25
Hydrophobic surface: 553.787	Hydrophilic surface: 173.985

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs02529188
NIH-ZINC04042234