MMsINC Database Search


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MMsINC code: MMs00708706

Type: Ionized
Formula: C₂₁H₂₄ClN₂O₂+

SMILES:

Clc1cc(C(=O)c2ccccc2)c(NC(=O)C[NH+]2CCC(CC2)C)cc1

InChI:

InChI=1/C21H23ClN2O2/c1-15-9-11-24(12-10-15)14-20(25)23-19-8-7-17(22)13-18(19)21(26)16-5-3-2-4-6-16/h2-8,13,15H,9-12,14H2,1H3,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1944 kcal/mol

Physical Properties
Molecular Weight: 371.888 g/mol	logS: -5.53694	SlogP: 2.8243	Reactive groups: 0

Topological Properties
Globularity: 0.0630599	Sterimol/B1: 3.1586	Sterimol/B2: 4.39222	Sterimol/B3: 4.84812
Sterimol/B4: 6.76705	Sterimol/L: 18.5467

Surface and Volume Properties
Accessible surface: 654.269	Positive charged surface: 401.816	Negative charged surface: 252.452	Volume: 364.25
Hydrophobic surface: 565.321	Hydrophilic surface: 88.948

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:

MMs00708705
CHEMBRIDGE-ZINC02392562