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MMsINC code: MMs00839875

Type: Neutral
Formula: C₂₀H₂₇ClN₂+2

SMILES:

Clc1ccccc1C[NH+]1CCC([NH+](Cc2ccccc2)C)CC1

InChI:

InChI=1/C20H25ClN2/c1-22(15-17-7-3-2-4-8-17)19-11-13-23(14-12-19)16-18-9-5-6-10-20(18)21/h2-10,19H,11-16H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9287 kcal/mol

Physical Properties
Molecular Weight: 330.903 g/mol	logS: -4.16001	SlogP: 2.135	Reactive groups: 0

Topological Properties
Globularity: 0.0844627	Sterimol/B1: 2.45241	Sterimol/B2: 2.82001	Sterimol/B3: 5.31054
Sterimol/B4: 6.40151	Sterimol/L: 18.0371

Surface and Volume Properties
Accessible surface: 602.352	Positive charged surface: 399.302	Negative charged surface: 203.05	Volume: 348
Hydrophobic surface: 560.792	Hydrophilic surface: 41.56

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

MMs00839876
CHEMDIV-ZINC00207705