MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00572513

Type: Tautomer
Formula: C₁₄H₂₀Cl₂N₂+2

SMILES:

Clc1cccc(Cl)c1C[NH2+]C1C2CC[NH+](C1)CC2

InChI:

InChI=1/C14H18Cl2N2/c15-12-2-1-3-13(16)11(12)8-17-14-9-18-6-4-10(14)5-7-18/h1-3,10,14,17H,4-9H2/p+2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1568 kcal/mol

Physical Properties
Molecular Weight: 287.234 g/mol	logS: -3.22062	SlogP: 1.0003	Reactive groups: 0

Topological Properties
Globularity: 0.114718	Sterimol/B1: 3.51794	Sterimol/B2: 4.1089	Sterimol/B3: 4.22857
Sterimol/B4: 5.32784	Sterimol/L: 14.1835

Surface and Volume Properties
Accessible surface: 489.883	Positive charged surface: 313.001	Negative charged surface: 176.882	Volume: 272.5
Hydrophobic surface: 437.052	Hydrophilic surface: 52.831

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:

MMs00572512
CHEMBLOCK-ZINC04717372