MMsINC Database Search


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MMsINC code: MMs02212598

Type: Tautomer
Formula: C₁₉H₂₅ClN₂+2

SMILES:

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

InChI:

InChI=1/C19H23ClN2/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17/h2-4,6-11,19H,5,12-15H2,1H3/p+2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.356 kcal/mol

Physical Properties
Molecular Weight: 316.876 g/mol	logS: -3.95824	SlogP: 1.3282	Reactive groups: 0

Topological Properties
Globularity: 0.182162	Sterimol/B1: 3.76594	Sterimol/B2: 3.93216	Sterimol/B3: 6.37986
Sterimol/B4: 6.57407	Sterimol/L: 12.9875

Surface and Volume Properties
Accessible surface: 568.457	Positive charged surface: 379.038	Negative charged surface: 189.419	Volume: 333.125
Hydrophobic surface: 520.1	Hydrophilic surface: 48.357

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:

MMs02212597
NCID-ZINC00000369