MMsINC Database Search


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MMsINC code: MMs00509246

Type: Ionized
Formula: C₁₉H₂₁Cl₂N₂O+

SMILES:

Clc1cc(Cl)ccc1C(=O)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C19H20Cl2N2O/c20-15-6-7-17(18(21)12-15)19(24)22-16-8-10-23(11-9-16)13-14-4-2-1-3-5-14/h1-7,12,16H,8-11,13H2,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3369 kcal/mol

Physical Properties
Molecular Weight: 364.296 g/mol	logS: -5.19337	SlogP: 3.2371	Reactive groups: 0

Topological Properties
Globularity: 0.0686913	Sterimol/B1: 2.51592	Sterimol/B2: 3.5567	Sterimol/B3: 3.85377
Sterimol/B4: 6.40759	Sterimol/L: 18.6345

Surface and Volume Properties
Accessible surface: 630.564	Positive charged surface: 340.932	Negative charged surface: 289.632	Volume: 345.25
Hydrophobic surface: 576.496	Hydrophilic surface: 54.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs00509245
CHEMBLOCK-ZINC00756543