MMsINC Database Search


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MMsINC code: MMs00279416

Type: Ionized
Formula: C₂₁H₂₃ClN₃O₂+

SMILES:

Clc1ccccc1\C=C(\NC(=O)c1ccccc1)/C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C21H22ClN3O2/c1-24-11-13-25(14-12-24)21(27)19(15-17-9-5-6-10-18(17)22)23-20(26)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,23,26)/p+1/b19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.634 kcal/mol

Physical Properties
Molecular Weight: 384.887 g/mol	logS: -4.69349	SlogP: 1.4678	Reactive groups: 0

Topological Properties
Globularity: 0.157744	Sterimol/B1: 3.42552	Sterimol/B2: 5.26162	Sterimol/B3: 5.38139
Sterimol/B4: 6.97587	Sterimol/L: 15.6563

Surface and Volume Properties
Accessible surface: 631.343	Positive charged surface: 403.039	Negative charged surface: 228.305	Volume: 371.625
Hydrophobic surface: 543.031	Hydrophilic surface: 88.312

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00279415
ASINEX-ZINC02854884