MMsINC Database Search


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

MMsINC code: MMs00056067

Type: Neutral
Formula: C₁₀H₁₇ClN₂+2

SMILES:

Clc1ccccc1C([NH+](C)C)C[NH3+]

InChI:

InChI=1/C10H15ClN2/c1-13(2)10(7-12)8-5-3-4-6-9(8)11/h3-6,10H,7,12H2,1-2H3/p+2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.922 kcal/mol

Physical Properties
Molecular Weight: 200.713 g/mol	logS: -1.6332	SlogP: -0.137	Reactive groups: 0

Topological Properties
Globularity: 0.221359	Sterimol/B1: 2.35783	Sterimol/B2: 3.32973	Sterimol/B3: 5.06188
Sterimol/B4: 5.37385	Sterimol/L: 10.8967

Surface and Volume Properties
Accessible surface: 407.843	Positive charged surface: 288.174	Negative charged surface: 119.669	Volume: 210.875
Hydrophobic surface: 299.612	Hydrophilic surface: 108.231

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:

Ions/Tautomers related molecules

MMs00056069
APOLLO-ZINC03423937