MMsINC Database Search


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MMsINC code: MMs03774429

Type: Ionized
Formula: C₁₇H₁₈Cl₂N₃O₃+

SMILES:

Clc1c(NC(=O)C[NH+]2CCN(CC2)C(=O)c2occc2)cccc1Cl

InChI:

InChI=1/C17H17Cl2N3O3/c18-12-3-1-4-13(16(12)19)20-15(23)11-21-6-8-22(9-7-21)17(24)14-5-2-10-25-14/h1-5,10H,6-9,11H2,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9449 kcal/mol

Physical Properties
Molecular Weight: 383.255 g/mol	logS: -4.66394	SlogP: 1.5658	Reactive groups: 0

Topological Properties
Globularity: 0.0489339	Sterimol/B1: 2.45094	Sterimol/B2: 3.10308	Sterimol/B3: 4.58596
Sterimol/B4: 6.06607	Sterimol/L: 20.51

Surface and Volume Properties
Accessible surface: 622.783	Positive charged surface: 334.803	Negative charged surface: 287.98	Volume: 338.875
Hydrophobic surface: 533.79	Hydrophilic surface: 88.993

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03774428
PUBCHEM-ZINC06505318