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MMsINC code: MMs03115932

Type: Ionized
Formula: C₂₀H₂₂ClN₂O+

SMILES:

Clc1cc2c3c([nH]c2cc1)C([NH2+]CCc1ccc(O)cc1)CCC3

InChI:

InChI=1/C20H21ClN2O/c21-14-6-9-18-17(12-14)16-2-1-3-19(20(16)23-18)22-11-10-13-4-7-15(24)8-5-13/h4-9,12,19,22-24H,1-3,10-11H2/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5087 kcal/mol

Physical Properties
Molecular Weight: 341.862 g/mol	logS: -4.33293	SlogP: 3.80584	Reactive groups: 0

Topological Properties
Globularity: 0.0397999	Sterimol/B1: 2.31604	Sterimol/B2: 4.53594	Sterimol/B3: 5.07493
Sterimol/B4: 5.15802	Sterimol/L: 20.1008

Surface and Volume Properties
Accessible surface: 614.391	Positive charged surface: 366.709	Negative charged surface: 242.762	Volume: 332.5
Hydrophobic surface: 523.516	Hydrophilic surface: 90.875

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03115931
PUBCHEM-ZINC04350547