MMsINC Database Search


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MMsINC code: MMs00123786

Type: Neutral
Formula: C₁₈H₁₈ClN₂O₂+

SMILES:

Clc1cc2[n+](CCOC(=O)C)c(n(c2cc1)-c1ccccc1)C

InChI:

InChI=1/C18H18ClN2O2/c1-13-20(10-11-23-14(2)22)18-12-15(19)8-9-17(18)21(13)16-6-4-3-5-7-16/h3-9,12H,10-11H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5483 kcal/mol

Physical Properties
Molecular Weight: 329.807 g/mol	logS: -4.53418	SlogP: 3.70932	Reactive groups: 0

Topological Properties
Globularity: 0.0697868	Sterimol/B1: 2.35817	Sterimol/B2: 2.42107	Sterimol/B3: 4.48942
Sterimol/B4: 9.51453	Sterimol/L: 16.234

Surface and Volume Properties
Accessible surface: 580.653	Positive charged surface: 316.815	Negative charged surface: 263.838	Volume: 313
Hydrophobic surface: 511.571	Hydrophilic surface: 69.082

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.