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MMsINC code: MMs00926848

Type: Neutral
Formula: C₂₂H₃₀ClN₃+2

SMILES:

Clc1ccc(cc1)C[NH+]1CCC([NH+]2CCN(CC2)c2ccccc2)CC1

InChI:

InChI=1/C22H28ClN3/c23-20-8-6-19(7-9-20)18-24-12-10-22(11-13-24)26-16-14-25(15-17-26)21-4-2-1-3-5-21/h1-9,22H,10-18H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.069 kcal/mol

Physical Properties
Molecular Weight: 371.956 g/mol	logS: -4.2627	SlogP: 1.5588	Reactive groups: 0

Topological Properties
Globularity: 0.0497229	Sterimol/B1: 3.07059	Sterimol/B2: 4.57455	Sterimol/B3: 4.65177
Sterimol/B4: 4.86663	Sterimol/L: 21.0088

Surface and Volume Properties
Accessible surface: 658.263	Positive charged surface: 446.799	Negative charged surface: 211.464	Volume: 385.125
Hydrophobic surface: 614.165	Hydrophilic surface: 44.098

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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Ions/Tautomers related molecules

MMs00926849
CHEMDIV-ZINC04109104