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MMsINC code: MMs01655067

Type: Ionized
Formula: C₁₉H₂₁Cl₂N₂O₂+

SMILES:

Clc1cc(Cl)ccc1CC[NH2+]C(C(=O)Nc1ccc(cc1)C(=O)C)C

InChI:

InChI=1/C19H20Cl2N2O2/c1-12(22-10-9-15-3-6-16(20)11-18(15)21)19(25)23-17-7-4-14(5-8-17)13(2)24/h3-8,11-12,22H,9-10H2,1-2H3,(H,23,25)/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7375 kcal/mol

Physical Properties
Molecular Weight: 380.295 g/mol	logS: -5.26695	SlogP: 3.32907	Reactive groups: 0

Topological Properties
Globularity: 0.032718	Sterimol/B1: 2.11718	Sterimol/B2: 2.90305	Sterimol/B3: 4.20362
Sterimol/B4: 6.80222	Sterimol/L: 21.8506

Surface and Volume Properties
Accessible surface: 658.126	Positive charged surface: 331.396	Negative charged surface: 326.73	Volume: 353.125
Hydrophobic surface: 545.296	Hydrophilic surface: 112.83

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01655066
ENAMINE-ZINC06086183