MMsINC Database Search


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MMsINC code: MMs00390647

Type: Ionized
Formula: C₂₁H₂₂ClN₂O₃+

SMILES:

Clc1ccc(cc1)C1N(CC[NH+](C)C)C(=O)C(O)=C1C(=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/h3-11,18,26H,12-13H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6833 kcal/mol

Physical Properties
Molecular Weight: 385.871 g/mol	logS: -4.47039	SlogP: 2.1583	Reactive groups: 1

Topological Properties
Globularity: 0.258742	Sterimol/B1: 2.75679	Sterimol/B2: 5.46452	Sterimol/B3: 6.72137
Sterimol/B4: 7.28883	Sterimol/L: 15.4396

Surface and Volume Properties
Accessible surface: 642.297	Positive charged surface: 396.274	Negative charged surface: 246.023	Volume: 371
Hydrophobic surface: 475.466	Hydrophilic surface: 166.831

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

search links for this molecule:

Parent related molecule:

MMs00390641
ASINEX-ZINC04870687