MMsINC Database Search


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MMsINC code: MMs00049905

Type: Tautomer
Formula: C₁₇H₂₀Cl₂N₂+2

SMILES:

Clc1ccc(cc1)C([NH+]1CC[NH2+]CC1)c1ccc(Cl)cc1

InChI:

InChI=1/C17H18Cl2N2/c18-15-5-1-13(2-6-15)17(21-11-9-20-10-12-21)14-3-7-16(19)8-4-14/h1-8,17,20H,9-12H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.884 kcal/mol

Physical Properties
Molecular Weight: 323.267 g/mol	logS: -4.35981	SlogP: 1.6402	Reactive groups: 0

Topological Properties
Globularity: 0.235121	Sterimol/B1: 2.7717	Sterimol/B2: 4.87471	Sterimol/B3: 5.24111
Sterimol/B4: 8.7021	Sterimol/L: 11.9767

Surface and Volume Properties
Accessible surface: 559.527	Positive charged surface: 325.116	Negative charged surface: 234.412	Volume: 310.125
Hydrophobic surface: 492.408	Hydrophilic surface: 67.119

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

search links for this molecule:

Parent related molecule:

MMs00049904
APOLLO-ZINC01726841