MMsINC Database Search


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MMsINC code: MMs02328499

Type: Neutral
Formula: C₁₉H₂₂Cl₂N₂+2

SMILES:

Clc1cc(ccc1)C[N+]12CC[N+](CC1)(C2)Cc1cc(Cl)ccc1

InChI:

InChI=1/C19H22Cl2N2/c20-18-5-1-3-16(11-18)13-22-7-9-23(15-22,10-8-22)14-17-4-2-6-19(21)12-17/h1-6,11-12H,7-10,13-15H2/q+2/t22-,23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.151 kcal/mol

Physical Properties
Molecular Weight: 349.305 g/mol	logS: -4.13312	SlogP: 4.8447	Reactive groups: 0

Topological Properties
Globularity: 0.148396	Sterimol/B1: 3.31356	Sterimol/B2: 3.47517	Sterimol/B3: 5.03884
Sterimol/B4: 5.76674	Sterimol/L: 15.1753

Surface and Volume Properties
Accessible surface: 568.806	Positive charged surface: 321.348	Negative charged surface: 247.458	Volume: 334.5
Hydrophobic surface: 530.6	Hydrophilic surface: 38.206

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.