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MMsINC code: MMs01592679

Type: Ionized
Formula: C₂₄H₂₁ClNO₂+

SMILES:

Clc1cc2c(OC(=O)C=C2C[NH2+]C(c2ccccc2)c2ccccc2)cc1C

InChI:

InChI=1/C24H20ClNO2/c1-16-12-22-20(14-21(16)25)19(13-23(27)28-22)15-26-24(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14,24,26H,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.865 kcal/mol

Physical Properties
Molecular Weight: 390.89 g/mol	logS: -6.9537	SlogP: 4.39932	Reactive groups: 0

Topological Properties
Globularity: 0.138327	Sterimol/B1: 3.62776	Sterimol/B2: 5.15319	Sterimol/B3: 5.22569
Sterimol/B4: 7.50775	Sterimol/L: 16.0001

Surface and Volume Properties
Accessible surface: 665.988	Positive charged surface: 341.976	Negative charged surface: 324.012	Volume: 381
Hydrophobic surface: 584.932	Hydrophilic surface: 81.056

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

search links for this molecule:

Parent related molecule:

MMs01592678
ENAMINE-ZINC05131438