MMsINC Database Search


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MMsINC code: MMs02649894

Type: Ionized
Formula: C₁₅H₂₅ClN₂+2

SMILES:

Clc1cc(ccc1)C[NH2+]C1CC[NH+](CC1)CCC

InChI:

InChI=1/C15H23ClN2/c1-2-8-18-9-6-15(7-10-18)17-12-13-4-3-5-14(16)11-13/h3-5,11,15,17H,2,6-10,12H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4872 kcal/mol

Physical Properties
Molecular Weight: 268.832 g/mol	logS: -2.79014	SlogP: 1.1271	Reactive groups: 0

Topological Properties
Globularity: 0.0490026	Sterimol/B1: 3.16521	Sterimol/B2: 3.44454	Sterimol/B3: 4.40333
Sterimol/B4: 4.6228	Sterimol/L: 17.3339

Surface and Volume Properties
Accessible surface: 545.987	Positive charged surface: 378.619	Negative charged surface: 167.368	Volume: 285.125
Hydrophobic surface: 478.117	Hydrophilic surface: 67.87

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02649893
PUBCHEM-ZINC00280062