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MMsINC code: MMs02650226

Type: Ionized
Formula: C₁₉H₂₄ClN₂+

SMILES:

Clc1ccccc1C[NH+]1CCN(CC1)c1cccc(C)c1C

InChI:

InChI=1/C19H23ClN2/c1-15-6-5-9-19(16(15)2)22-12-10-21(11-13-22)14-17-7-3-4-8-18(17)20/h3-9H,10-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0436 kcal/mol

Physical Properties
Molecular Weight: 315.868 g/mol	logS: -4.47121	SlogP: 3.12834	Reactive groups: 0

Topological Properties
Globularity: 0.0856647	Sterimol/B1: 2.71528	Sterimol/B2: 3.39907	Sterimol/B3: 4.96219
Sterimol/B4: 5.97753	Sterimol/L: 16.99

Surface and Volume Properties
Accessible surface: 564.301	Positive charged surface: 357.305	Negative charged surface: 206.996	Volume: 330.25
Hydrophobic surface: 541.471	Hydrophilic surface: 22.83

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:

MMs02650225
PUBCHEM-ZINC00282746