MMsINC Database Search


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MMsINC code: MMs01074519

Type: Neutral
Formula: C₁₈H₁₈ClN₂O+

SMILES:

Clc1cc2[n+](CC)c(oc2cc1)\C=C\N(C)c1ccccc1

InChI:

InChI=1/C18H18ClN2O/c1-3-21-16-13-14(19)9-10-17(16)22-18(21)11-12-20(2)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6695 kcal/mol

Physical Properties
Molecular Weight: 313.808 g/mol	logS: -4.74571	SlogP: 4.7671	Reactive groups: 0

Topological Properties
Globularity: 0.0181411	Sterimol/B1: 2.04725	Sterimol/B2: 2.55669	Sterimol/B3: 3.42686
Sterimol/B4: 7.87323	Sterimol/L: 17.7149

Surface and Volume Properties
Accessible surface: 565.836	Positive charged surface: 315.416	Negative charged surface: 250.42	Volume: 306.75
Hydrophobic surface: 513.643	Hydrophilic surface: 52.193

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.