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MMsINC code: MMs03551364

Type: Neutral
Formula: C₁₈H₂₀ClN₂O₂+

SMILES:

Clc1ccc(OCCC[n+]2c3c([nH]c2CO)cccc3)cc1C

InChI:

InChI=1/C18H19ClN2O2/c1-13-11-14(7-8-15(13)19)23-10-4-9-21-17-6-3-2-5-16(17)20-18(21)12-22/h2-3,5-8,11,22H,4,9-10,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0835 kcal/mol

Physical Properties
Molecular Weight: 331.823 g/mol	logS: -4.21829	SlogP: 3.91142	Reactive groups: 0

Topological Properties
Globularity: 0.0690614	Sterimol/B1: 2.30215	Sterimol/B2: 4.94123	Sterimol/B3: 5.80646
Sterimol/B4: 6.5017	Sterimol/L: 17.7836

Surface and Volume Properties
Accessible surface: 599.638	Positive charged surface: 369.065	Negative charged surface: 230.573	Volume: 318
Hydrophobic surface: 483.555	Hydrophilic surface: 116.083

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.