MMsINC Database Search


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MMsINC code: MMs01751180

Type: Neutral
Formula: C₁₉H₁₈ClN₂+

SMILES:

Clc1ccc(cc1)C[n+]1cc(n2CCCc12)-c1ccccc1

InChI:

InChI=1/C19H18ClN2/c20-17-10-8-15(9-11-17)13-21-14-18(16-5-2-1-3-6-16)22-12-4-7-19(21)22/h1-3,5-6,8-11,14H,4,7,12-13H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2866 kcal/mol

Physical Properties
Molecular Weight: 309.82 g/mol	logS: -4.86756	SlogP: 4.62327	Reactive groups: 0

Topological Properties
Globularity: 0.100383	Sterimol/B1: 3.35114	Sterimol/B2: 4.08815	Sterimol/B3: 4.44043
Sterimol/B4: 7.33865	Sterimol/L: 15.5358

Surface and Volume Properties
Accessible surface: 553.109	Positive charged surface: 321.142	Negative charged surface: 231.967	Volume: 309
Hydrophobic surface: 514.114	Hydrophilic surface: 38.995

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