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MMsINC code: MMs02847960

Type: Ionized
Formula: C₂₂H₂₁ClNO₂+

SMILES:

ClC1c2c(ccc(O)c2)C([NH+](C1)Cc1ccccc1)c1ccccc1O

InChI:

InChI=1/C22H20ClNO2/c23-20-14-24(13-15-6-2-1-3-7-15)22(18-8-4-5-9-21(18)26)17-11-10-16(25)12-19(17)20/h1-12,20,22,25-26H,13-14H2/p+1/t20-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2565 kcal/mol

Physical Properties
Molecular Weight: 366.868 g/mol	logS: -4.93152	SlogP: 4.0232	Reactive groups: 0

Topological Properties
Globularity: 0.170446	Sterimol/B1: 3.57863	Sterimol/B2: 4.27047	Sterimol/B3: 4.86798
Sterimol/B4: 7.50718	Sterimol/L: 15.513

Surface and Volume Properties
Accessible surface: 592.876	Positive charged surface: 335.835	Negative charged surface: 257.041	Volume: 355.125
Hydrophobic surface: 451.567	Hydrophilic surface: 141.309

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02847959
PUBCHEM-ZINC02008967