MMsINC Database Search


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MMsINC code: MMs00375433

Type: Neutral
Formula: C₁₉H₂₂Cl₂N+

SMILES:

Clc1cc(ccc1Cl)C[NH+]1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C19H21Cl2N/c20-18-7-6-17(13-19(18)21)14-22-10-8-16(9-11-22)12-15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2234 kcal/mol

Physical Properties
Molecular Weight: 335.298 g/mol	logS: -5.47205	SlogP: 4.29737	Reactive groups: 0

Topological Properties
Globularity: 0.105935	Sterimol/B1: 3.30648	Sterimol/B2: 3.39762	Sterimol/B3: 5.3318
Sterimol/B4: 6.67083	Sterimol/L: 16.4181

Surface and Volume Properties
Accessible surface: 588.314	Positive charged surface: 335.012	Negative charged surface: 253.302	Volume: 333.375
Hydrophobic surface: 570.074	Hydrophilic surface: 18.24

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

MMs00375434
ASINEX-ZINC04832320