MMsINC Database Search


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MMsINC code: MMs02651239

Type: Ionized
Formula: C₁₉H₂₅ClN₃+

SMILES:

Clc1ccccc1N1CC[NH+](CC1)Cc1ccc(N(C)C)cc1

InChI:

InChI=1/C19H24ClN3/c1-21(2)17-9-7-16(8-10-17)15-22-11-13-23(14-12-22)19-6-4-3-5-18(19)20/h3-10H,11-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.57 kcal/mol

Physical Properties
Molecular Weight: 330.883 g/mol	logS: -3.76423	SlogP: 2.5775	Reactive groups: 0

Topological Properties
Globularity: 0.0598459	Sterimol/B1: 2.38274	Sterimol/B2: 3.11909	Sterimol/B3: 5.191
Sterimol/B4: 5.26727	Sterimol/L: 18.807

Surface and Volume Properties
Accessible surface: 604.341	Positive charged surface: 439.505	Negative charged surface: 164.836	Volume: 343.5
Hydrophobic surface: 574.435	Hydrophilic surface: 29.906

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

MMs02651238
PUBCHEM-ZINC00294061