MMsINC Database Search


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

MMsINC code: MMs00014961

Type: Tautomer
Formula: C₁₇H₂₁ClN₂+2

SMILES:

Clc1ccc(cc1)C([NH+]1CC[NH2+]CC1)c1ccccc1

InChI:

InChI=1/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2/p+2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.543 kcal/mol

Physical Properties
Molecular Weight: 288.822 g/mol	logS: -3.62552	SlogP: 0.9868	Reactive groups: 0

Topological Properties
Globularity: 0.239634	Sterimol/B1: 2.42541	Sterimol/B2: 3.54985	Sterimol/B3: 4.13169
Sterimol/B4: 10.4773	Sterimol/L: 12.3198

Surface and Volume Properties
Accessible surface: 528.533	Positive charged surface: 343.288	Negative charged surface: 185.245	Volume: 296
Hydrophobic surface: 462.69	Hydrophilic surface: 65.843

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:

MMs00014960
ACROSORGANICS-ZINC02944769