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MMsINC code: MMs00530475

Type: Tautomer
Formula: C₁₄H₂₂Cl₂N₂+2

SMILES:

Clc1cc(Cl)ccc1C[NH2+]CC1[NH+](CCC1)CC

InChI:

InChI=1/C14H20Cl2N2/c1-2-18-7-3-4-13(18)10-17-9-11-5-6-12(15)8-14(11)16/h5-6,8,13,17H,2-4,7,9-10H2,1H3/p+2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6929 kcal/mol

Physical Properties
Molecular Weight: 289.25 g/mol	logS: -3.32266	SlogP: 1.3904	Reactive groups: 0

Topological Properties
Globularity: 0.053768	Sterimol/B1: 2.3832	Sterimol/B2: 3.2322	Sterimol/B3: 3.54129
Sterimol/B4: 6.44711	Sterimol/L: 16.641

Surface and Volume Properties
Accessible surface: 538.717	Positive charged surface: 332.578	Negative charged surface: 206.139	Volume: 286.5
Hydrophobic surface: 475.716	Hydrophilic surface: 63.001

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

MMs00530474
CHEMBLOCK-ZINC02199740