MMsINC Database Search


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MMsINC code: MMs00002817

Type: Ionized
Formula: C₁₇H₂₀ClN₂+

SMILES:

Clc1ccc(cc1)C([NH+]1CCNCC1)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+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2851 kcal/mol

Physical Properties
Molecular Weight: 287.814 g/mol	logS: -3.64991	SlogP: 2.013	Reactive groups: 0

Topological Properties
Globularity: 0.265687	Sterimol/B1: 2.46915	Sterimol/B2: 3.54664	Sterimol/B3: 4.13859
Sterimol/B4: 10.2848	Sterimol/L: 12.4675

Surface and Volume Properties
Accessible surface: 524.581	Positive charged surface: 328.902	Negative charged surface: 195.679	Volume: 293.625
Hydrophobic surface: 483.736	Hydrophilic surface: 40.845

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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:

MMs00002815
ACROSORGANICS-ZINC00029057