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MMsINC code: MMs03065136

Type: Ionized
Formula: C₂₁H₂₄ClN₂O+

SMILES:

Clc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ccc(OCCCC)cc1

InChI:

InChI=1/C21H23ClN2O/c1-2-3-12-25-16-7-4-14(5-8-16)20-21-17(10-11-23-20)18-13-15(22)6-9-19(18)24-21/h4-9,13,20,23-24H,2-3,10-12H2,1H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3434 kcal/mol

Physical Properties
Molecular Weight: 355.889 g/mol	logS: -5.32445	SlogP: 4.30457	Reactive groups: 0

Topological Properties
Globularity: 0.0594087	Sterimol/B1: 3.20081	Sterimol/B2: 4.45441	Sterimol/B3: 5.00192
Sterimol/B4: 6.22699	Sterimol/L: 19.3898

Surface and Volume Properties
Accessible surface: 657.051	Positive charged surface: 429.452	Negative charged surface: 222.185	Volume: 354.5
Hydrophobic surface: 574.372	Hydrophilic surface: 82.679

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

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Parent related molecule:

MMs03065135
PUBCHEM-ZINC03738103