MMsINC Database Search


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MMsINC code: MMs00258640

Type: Neutral
Formula: C₁₈H₂₀ClN₂O₂+

SMILES:

Clc1cc(C(=O)c2ccccc2)c(NC(=O)C[N+](C)(C)C)cc1

InChI:

InChI=1/C18H19ClN2O2/c1-21(2,3)12-17(22)20-16-10-9-14(19)11-15(16)18(23)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.33 kcal/mol

Physical Properties
Molecular Weight: 331.823 g/mol	logS: -4.16158	SlogP: 3.2157	Reactive groups: 0

Topological Properties
Globularity: 0.143168	Sterimol/B1: 3.79343	Sterimol/B2: 4.27736	Sterimol/B3: 5.72846
Sterimol/B4: 6.87392	Sterimol/L: 12.6817

Surface and Volume Properties
Accessible surface: 560.54	Positive charged surface: 349.683	Negative charged surface: 210.856	Volume: 318.375
Hydrophobic surface: 461.213	Hydrophilic surface: 99.327

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

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Ions/Tautomers related molecules: no related molecules available.