MMsINC Database Search


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MMsINC code: MMs02518924

Type: Tautomer
Formula: C₁₆H₂₄Cl₂N₂+2

SMILES:

Clc1cc2CC([NH2+]CC[NH+]3CCCC3)CCc2cc1Cl

InChI:

InChI=1/C16H22Cl2N2/c17-15-10-12-3-4-14(9-13(12)11-16(15)18)19-5-8-20-6-1-2-7-20/h10-11,14,19H,1-9H2/p+2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0223 kcal/mol

Physical Properties
Molecular Weight: 315.288 g/mol	logS: -3.44256	SlogP: 1.09274	Reactive groups: 0

Topological Properties
Globularity: 0.0526643	Sterimol/B1: 3.12349	Sterimol/B2: 3.72213	Sterimol/B3: 4.20533
Sterimol/B4: 5.9412	Sterimol/L: 18.2831

Surface and Volume Properties
Accessible surface: 577.446	Positive charged surface: 382.415	Negative charged surface: 195.032	Volume: 307.375
Hydrophobic surface: 523.308	Hydrophilic surface: 54.138

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:

MMs02518923
NCID-ZINC06040614