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MMsINC code: MMs00804885

Type: Ionized
Formula: C₂₂H₂₅ClNO+

SMILES:

Clc1ccc(cc1)C([NH2+]CCC(Cc1ccccc1)c1occc1)C

InChI:

InChI=1/C22H24ClNO/c1-17(19-9-11-21(23)12-10-19)24-14-13-20(22-8-5-15-25-22)16-18-6-3-2-4-7-18/h2-12,15,17,20,24H,13-14,16H2,1H3/p+1/t17-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9245 kcal/mol

Physical Properties
Molecular Weight: 354.901 g/mol	logS: -5.64913	SlogP: 5.06947	Reactive groups: 0

Topological Properties
Globularity: 0.0634584	Sterimol/B1: 2.55006	Sterimol/B2: 3.65895	Sterimol/B3: 4.50342
Sterimol/B4: 6.71815	Sterimol/L: 19.5437

Surface and Volume Properties
Accessible surface: 653.74	Positive charged surface: 371.891	Negative charged surface: 281.849	Volume: 369.75
Hydrophobic surface: 613.694	Hydrophilic surface: 40.046

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs00804884
CHEMBRIDGE-ZINC04865674