MMsINC Database Search


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MMsINC code: MMs00542866

Type: Ionized
Formula: C₂₁H₂₂ClN₂O₃+

SMILES:

Clc1ccc(cc1)C(=O)C1C(N(CC[NH+](C)C)C(=O)C1=O)c1ccccc1

InChI:

InChI=1/C21H21ClN2O3/c1-23(2)12-13-24-18(14-6-4-3-5-7-14)17(20(26)21(24)27)19(25)15-8-10-16(22)11-9-15/h3-11,17-18H,12-13H2,1-2H3/p+1/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4807 kcal/mol

Physical Properties
Molecular Weight: 385.871 g/mol	logS: -4.36873	SlogP: 1.5315	Reactive groups: 0

Topological Properties
Globularity: 0.140627	Sterimol/B1: 2.371	Sterimol/B2: 3.02574	Sterimol/B3: 5.99803
Sterimol/B4: 9.81569	Sterimol/L: 17.7997

Surface and Volume Properties
Accessible surface: 653.045	Positive charged surface: 371.214	Negative charged surface: 281.831	Volume: 367.875
Hydrophobic surface: 508.208	Hydrophilic surface: 144.837

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00542862
CHEMBLOCK-ZINC04125606