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MMsINC code: MMs01182182

Type: Ionized
Formula: C₁₆H₂₀Cl₂N₃O+

SMILES:

Clc1cc(ccc1Cl)Cn1ccnc1C[NH2+]CC1OCCC1

InChI:

InChI=1/C16H19Cl2N3O/c17-14-4-3-12(8-15(14)18)11-21-6-5-20-16(21)10-19-9-13-2-1-7-22-13/h3-6,8,13,19H,1-2,7,9-11H2/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1454 kcal/mol

Physical Properties
Molecular Weight: 341.262 g/mol	logS: -3.36254	SlogP: 3.0134	Reactive groups: 0

Topological Properties
Globularity: 0.114679	Sterimol/B1: 3.19975	Sterimol/B2: 4.60448	Sterimol/B3: 5.92424
Sterimol/B4: 6.30727	Sterimol/L: 14.0896

Surface and Volume Properties
Accessible surface: 593.165	Positive charged surface: 381.96	Negative charged surface: 211.205	Volume: 317.875
Hydrophobic surface: 529.313	Hydrophilic surface: 63.852

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01182181
COMGENEX-ZINC06687749