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ASINEX-ZINC04870687

MMsINC code: MMs00390650

Type: Ionized
Formula: C₂₁H₂₂ClN₂O₃+

SMILES:

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

InChI:

InChI=1/C21H21ClN2O3/c1-23(2)12-13-24-18(14-8-10-16(22)11-9-14)17(20(26)21(24)27)19(25)15-6-4-3-5-7-15/h3-11,18,25H,12-13H2,1-2H3/p+1/b19-17-/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3391 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.871 g/mol	logS: -4.47039	SlogP: 2.0017	Reactive groups: 1

Topological Properties
Globularity: 0.216272	Sterimol/B1: 2.6863	Sterimol/B2: 3.15645	Sterimol/B3: 7.18473
Sterimol/B4: 8.55788	Sterimol/L: 14.8812

Surface and Volume Properties
Accessible surface: 627.5	Positive charged surface: 390.74	Negative charged surface: 236.76	Volume: 369.5
Hydrophobic surface: 456.705	Hydrophilic surface: 170.795

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

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Parent related molecule:

MMs00390641
ASINEX-ZINC04870687