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MMsINC code: MMs03040273

Type: Ionized
Formula: C₁₉H₁₇Cl₂N₂O₂+

SMILES:

Clc1cccc(Cl)c1C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O

InChI:

InChI=1/C19H16Cl2N2O2/c1-25-19(24)15-9-11-10-5-2-3-8-14(10)22-17(11)18(23-15)16-12(20)6-4-7-13(16)21/h2-8,15,18,22-23H,9H2,1H3/p+1/t15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9755 kcal/mol

Physical Properties
Molecular Weight: 376.263 g/mol	logS: -5.37233	SlogP: 3.32067	Reactive groups: 0

Topological Properties
Globularity: 0.123315	Sterimol/B1: 2.67895	Sterimol/B2: 4.37522	Sterimol/B3: 4.85715
Sterimol/B4: 9.58971	Sterimol/L: 14.642

Surface and Volume Properties
Accessible surface: 586.531	Positive charged surface: 318.225	Negative charged surface: 263.091	Volume: 333.75
Hydrophobic surface: 524.488	Hydrophilic surface: 62.043

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

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:

MMs03040272
PUBCHEM-ZINC03678846